1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole

C99H119N13O5S — CID 157329645

IUPAC1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
SMILESCC(C)/C=C/c1ccncc1.CC(C)c1cc(-n2ccnc2)cs1.CC(C)c1ccc(-n2ccc(=O)cc2)cc1.CC(C)c1ccc(-n2ccnc2)cc1.CC(C)c1ccc(/N=C(\N(C)C)N(C)C#N)cc1.COc1ccc(-c2nc3ccc(C(C)C)cc3n2C)cc1.COc1ccc(C(=O)N2CCCc3cc(C(C)C)ccc32)cc1OC
InChIInChI=1S/C21H25NO3.C18H20N2O.C14H20N4.C14H15NO.C12H14N2.C10H12N2S.C10H13N/c1-14(2)15-7-9-18-16(12-15)6-5-11-22(18)21(23)17-8-10-19(24-3)20(13-17)25-4;1-12(2)14-7-10-16-17(11-14)20(3)18(19-16)13-5-8-15(21-4)9-6-13;1-11(2)12-6-8-13(9-7-12)16-14(17(3)4)18(5)10-15;1-11(2)12-3-5-13(6-4-12)15-9-7-14(16)8-10-15;1-10(2)11-3-5-12(6-4-11)14-8-7-13-9-14;1-8(2)10-5-9(6-13-10)12-4-3-11-7-12;1-9(2)3-4-10-5-7-11-8-6-10/h7-10,12-14H,5-6,11H2,1-4H3;5-12H,1-4H3;6-9,11H,1-5H3;3-11H,1-2H3;3-10H,1-2H3;3-8H,1-2H3;3-9H,1-2H3/b;;16-14+;;;;4-3+
InChIKeyBFDFVDJPUJABFD-UBHPLXPBSA-N
MW1603.19 g/mol
LogP23.33
Rot. Bonds17

About 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole

1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole (PubChem CID 157329645) has the molecular formula C99H119N13O5S and a molecular weight of 1603.19 g/mol. Its IUPAC name is 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole.

Molecular Properties

Compound Name1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
PubChem CID157329645
Molecular FormulaC99H119N13O5S
Molecular Weight1603.19 g/mol
Exact Mass1601.92
IUPAC Name1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
SMILESCC(C)/C=C/c1ccncc1.CC(C)c1cc(-n2ccnc2)cs1.CC(C)c1ccc(-n2ccc(=O)cc2)cc1.CC(C)c1ccc(-n2ccnc2)cc1.CC(C)c1ccc(/N=C(\N(C)C)N(C)C#N)cc1.COc1ccc(-c2nc3ccc(C(C)C)cc3n2C)cc1.COc1ccc(C(=O)N2CCCc3cc(C(C)C)ccc32)cc1OC
InChIInChI=1S/C21H25NO3.C18H20N2O.C14H20N4.C14H15NO.C12H14N2.C10H12N2S.C10H13N/c1-14(2)15-7-9-18-16(12-15)6-5-11-22(18)21(23)17-8-10-19(24-3)20(13-17)25-4;1-12(2)14-7-10-16-17(11-14)20(3)18(19-16)13-5-8-15(21-4)9-6-13;1-11(2)12-6-8-13(9-7-12)16-14(17(3)4)18(5)10-15;1-11(2)12-3-5-13(6-4-12)15-9-7-14(16)8-10-15;1-10(2)11-3-5-12(6-4-11)14-8-7-13-9-14;1-8(2)10-5-9(6-13-10)12-4-3-11-7-12;1-9(2)3-4-10-5-7-11-8-6-10/h7-10,12-14H,5-6,11H2,1-4H3;5-12H,1-4H3;6-9,11H,1-5H3;3-11H,1-2H3;3-10H,1-2H3;3-8H,1-2H3;3-9H,1-2H3/b;;16-14+;;;;4-3+
InChIKeyBFDFVDJPUJABFD-UBHPLXPBSA-N
XLogP23.33
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.19
LogP ≤ 523.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-3,4-difluorobenzamide;N-butyl-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]-3-(trifluoromethyl)benzamide;N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylbutyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]thiophene-3-carboxamide
CID 160917574
N-butyl-3-methyl-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]thiophene-2-carboxamide;N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-3,4-difluoro-N-pentylbenzamide;N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylbutyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 161138810
1-Cyclohexyl-6-(5-methoxy-2-thiophen-2-ylphenyl)-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)quinolin-6-yl]-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
CID 140534104
1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;methane;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
CID 157730837
8-Benzyl-3-thia-8-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,10,12,14-hexaene-7,16-dione;20-(imidazol-1-ylmethyl)-15-methoxy-16-methyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione;15-methoxy-16,20-dimethyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione;15-methoxy-16-methyl-20-(morpholin-4-ylmethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione;19-methyl-11-phenyl-11,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene-3,12-dione
CID 159197709
1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
CID 160952583
1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one
CID 167544533

Frequently Asked Questions

What is the IUPAC name of 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole?
The IUPAC name of 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole (CID 157329645) is 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole.
What is the SMILES notation for 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole?
The canonical SMILES for 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole is CC(C)/C=C/c1ccncc1.CC(C)c1cc(-n2ccnc2)cs1.CC(C)c1ccc(-n2ccc(=O)cc2)cc1.CC(C)c1ccc(-n2ccnc2)cc1.CC(C)c1ccc(/N=C(\N(C)C)N(C)C#N)cc1.COc1ccc(-c2nc3ccc(C(C)C)cc3n2C)cc1.COc1ccc(C(=O)N2CCCc3cc(C(C)C)ccc32)cc1OC.
What is the InChIKey of 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole?
The InChIKey is BFDFVDJPUJABFD-UBHPLXPBSA-N. The full InChI is InChI=1S/C21H25NO3.C18H20N2O.C14H20N4.C14H15NO.C12H14N2.C10H12N2S.C10H13N/c1-14(2)15-7-9-18-16(12-15)6-5-11-22(18)21(23)17-8-10-19(24-3)20(13-17)25-4;1-12(2)14-7-10-16-17(11-14)20(3)18(19-16)13-5-8-15(21-4)9-6-13;1-11(2)12-6-8-13(9-7-12)16-14(17(3)4)18(5)10-15;1-11(2)12-3-5-13(6-4-12)15-9-7-14(16)8-10-15;1-10(2)11-3-5-12(6-4-11)14-8-7-13-9-14;1-8(2)10-5-9(6-13-10)12-4-3-11-7-12;1-9(2)3-4-10-5-7-11-8-6-10/h7-10,12-14H,5-6,11H2,1-4H3;5-12H,1-4H3;6-9,11H,1-5H3;3-11H,1-2H3;3-10H,1-2H3;3-8H,1-2H3;3-9H,1-2H3/b;;16-14+;;;;4-3+.
What are the key properties of 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole?
1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole has a molecular weight of 1603.19 g/mol, XLogP of 23.33, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole is sourced from PubChem (CID 157329645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).