1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine

C135H171F10N27O12 — CID 159854173

IUPAC1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESCC(C)(C)NC(=O)c1cccc2c1ccn2CC(=CF)CN.CC(C)(C)NC(=O)c1cn(CC(=CF)CN)c2ccccc12.CCNC(=O)N(C)c1ccc(NC/C(=C/F)CN)cc1.CCNC(=O)N(C)c1ccc(NC/C(=C\F)CN)cc1.NC/C(=C/F)CNC(=O)Cc1ccccc1.NC/C(=C/F)COC(=O)Cc1ccccc1.NC/C(=C/F)COc1ccc(-c2ncc[nH]2)cc1.NC/C(=C\F)CNC(=O)Cc1ccccc1.NC/C(=C\F)COC(=O)Cc1ccccc1.NC/C(=C\F)COc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/2C17H22FN3O.2C14H21FN4O.C13H14FN3O.C12H13FN4O.2C12H15FN2O.2C12H14FNO2/c1-17(2,3)20-16(22)14-5-4-6-15-13(14)7-8-21(15)11-12(9-18)10-19;1-17(2,3)20-16(22)14-11-21(10-12(8-18)9-19)15-7-5-4-6-13(14)15;2*1-3-17-14(20)19(2)13-6-4-12(5-7-13)18-10-11(8-15)9-16;14-7-10(8-15)9-18-12-3-1-11(2-4-12)13-16-5-6-17-13;13-5-9(6-14)7-18-11-3-1-10(2-4-11)12-15-8-16-17-12;2*13-7-11(8-14)9-15-12(16)6-10-4-2-1-3-5-10;2*13-7-11(8-14)9-16-12(15)6-10-4-2-1-3-5-10/h4-9H,10-11,19H2,1-3H3,(H,20,22);4-8,11H,9-10,19H2,1-3H3,(H,20,22);2*4-8,18H,3,9-10,16H2,1-2H3,(H,17,20);1-7H,8-9,15H2,(H,16,17);1-5,8H,6-7,14H2,(H,15,16,17);2*1-5,7H,6,8-9,14H2,(H,15,16);2*1-5,7H,6,8-9,14H2/b;;11-8+;11-8-;10-7-;9-5+;11-7+;11-7-;11-7+;11-7-
InChIKeyNQHVGXCKZFALMD-FJWMAAHDSA-N
MW2554.01 g/mol
LogP19.53
Rot. Bonds50

About 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine

1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine (PubChem CID 159854173) has the molecular formula C135H171F10N27O12 and a molecular weight of 2554.01 g/mol. Its IUPAC name is 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
PubChem CID159854173
Molecular FormulaC135H171F10N27O12
Molecular Weight2554.01 g/mol
Exact Mass2552.34
IUPAC Name1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESCC(C)(C)NC(=O)c1cccc2c1ccn2CC(=CF)CN.CC(C)(C)NC(=O)c1cn(CC(=CF)CN)c2ccccc12.CCNC(=O)N(C)c1ccc(NC/C(=C/F)CN)cc1.CCNC(=O)N(C)c1ccc(NC/C(=C\F)CN)cc1.NC/C(=C/F)CNC(=O)Cc1ccccc1.NC/C(=C/F)COC(=O)Cc1ccccc1.NC/C(=C/F)COc1ccc(-c2ncc[nH]2)cc1.NC/C(=C\F)CNC(=O)Cc1ccccc1.NC/C(=C\F)COC(=O)Cc1ccccc1.NC/C(=C\F)COc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/2C17H22FN3O.2C14H21FN4O.C13H14FN3O.C12H13FN4O.2C12H15FN2O.2C12H14FNO2/c1-17(2,3)20-16(22)14-5-4-6-15-13(14)7-8-21(15)11-12(9-18)10-19;1-17(2,3)20-16(22)14-11-21(10-12(8-18)9-19)15-7-5-4-6-13(14)15;2*1-3-17-14(20)19(2)13-6-4-12(5-7-13)18-10-11(8-15)9-16;14-7-10(8-15)9-18-12-3-1-11(2-4-12)13-16-5-6-17-13;13-5-9(6-14)7-18-11-3-1-10(2-4-11)12-15-8-16-17-12;2*13-7-11(8-14)9-15-12(16)6-10-4-2-1-3-5-10;2*13-7-11(8-14)9-16-12(15)6-10-4-2-1-3-5-10/h4-9H,10-11,19H2,1-3H3,(H,20,22);4-8,11H,9-10,19H2,1-3H3,(H,20,22);2*4-8,18H,3,9-10,16H2,1-2H3,(H,17,20);1-7H,8-9,15H2,(H,16,17);1-5,8H,6-7,14H2,(H,15,16,17);2*1-5,7H,6,8-9,14H2,(H,15,16);2*1-5,7H,6,8-9,14H2/b;;11-8+;11-8-;10-7-;9-5+;11-7+;11-7-;11-7+;11-7-
InChIKeyNQHVGXCKZFALMD-FJWMAAHDSA-N
XLogP19.53
TPSA616.51 Ų
H-Bond Donors20
H-Bond Acceptors29
Rotatable Bonds50
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002554.01
LogP ≤ 519.53
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1029

Analyze 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine with MolForge

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Related Compounds

2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid
CID 161368915
2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid
CID 166611942
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
CID 6483303
Glycine, N-[3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoroacetyl)-1H-indol-6-yl]benzoyl]-
CID 6483304
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
CID 6483305
Benzamide, N-(3-amino-3-oxopropyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoroacetyl)-1H-indol-6-yl]-
CID 6483306
N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(2-morpholin-4-ylethoxy)benzamide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide
CID 157245622
4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid
CID 166740201
N-(1H-benzimidazol-4-ylmethyl)-3-ethoxy-N-methyl-4-(1H-pyrazol-5-yl)benzamide;3-(2,2-difluoroethoxy)-N-(1H-indazol-7-ylmethyl)-N-methyl-4-phenylbenzamide;3-(difluoromethoxy)-4-(3-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)benzamide;3-(fluoromethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;N-(1H-indazol-7-ylmethyl)-3-(methoxymethyl)-N-methyl-4-phenylbenzamide
CID 167555498
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-[(2-methylphenyl)methyl]-1H-imidazole-5-carboxamide;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-[(2-methylphenyl)methyl]-1H-pyrrole-3-carboxamide;1-[(1-methylimidazol-2-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[(5-methyl-3H-pyrrol-4-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[(5-phenyl-1H-pyrazol-4-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 167667412
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 87383459
N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138618305

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine (CID 159854173) is 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine is CC(C)(C)NC(=O)c1cccc2c1ccn2CC(=CF)CN.CC(C)(C)NC(=O)c1cn(CC(=CF)CN)c2ccccc12.CCNC(=O)N(C)c1ccc(NC/C(=C/F)CN)cc1.CCNC(=O)N(C)c1ccc(NC/C(=C\F)CN)cc1.NC/C(=C/F)CNC(=O)Cc1ccccc1.NC/C(=C/F)COC(=O)Cc1ccccc1.NC/C(=C/F)COc1ccc(-c2ncc[nH]2)cc1.NC/C(=C\F)CNC(=O)Cc1ccccc1.NC/C(=C\F)COC(=O)Cc1ccccc1.NC/C(=C\F)COc1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is NQHVGXCKZFALMD-FJWMAAHDSA-N. The full InChI is InChI=1S/2C17H22FN3O.2C14H21FN4O.C13H14FN3O.C12H13FN4O.2C12H15FN2O.2C12H14FNO2/c1-17(2,3)20-16(22)14-5-4-6-15-13(14)7-8-21(15)11-12(9-18)10-19;1-17(2,3)20-16(22)14-11-21(10-12(8-18)9-19)15-7-5-4-6-13(14)15;2*1-3-17-14(20)19(2)13-6-4-12(5-7-13)18-10-11(8-15)9-16;14-7-10(8-15)9-18-12-3-1-11(2-4-12)13-16-5-6-17-13;13-5-9(6-14)7-18-11-3-1-10(2-4-11)12-15-8-16-17-12;2*13-7-11(8-14)9-15-12(16)6-10-4-2-1-3-5-10;2*13-7-11(8-14)9-16-12(15)6-10-4-2-1-3-5-10/h4-9H,10-11,19H2,1-3H3,(H,20,22);4-8,11H,9-10,19H2,1-3H3,(H,20,22);2*4-8,18H,3,9-10,16H2,1-2H3,(H,17,20);1-7H,8-9,15H2,(H,16,17);1-5,8H,6-7,14H2,(H,15,16,17);2*1-5,7H,6,8-9,14H2,(H,15,16);2*1-5,7H,6,8-9,14H2/b;;11-8+;11-8-;10-7-;9-5+;11-7+;11-7-;11-7+;11-7-.
What are the key properties of 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine?
1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 2554.01 g/mol, XLogP of 19.53, 50 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-3-ethyl-1-methylurea;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-3-carboxamide;1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylindole-4-carboxamide;N-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-phenylacetamide;[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;(Z)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 159854173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).