N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)

C132H153F30N23O32S — CID 159574995

IUPACN-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
SMILESFC(F)F.FC(F)F.FC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.O=CO.O=CO.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C=C3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C=C3CCNCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(CC3CCNCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(Cc3ccncc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C24H29N5O2.C22H28N6O4S.C22H28N4O2.C22H26N4O2.C22H22N4O2.5C2HF3O2.5CHF3.5CH2O2/c1-17(25)29-12-9-19(10-13-29)15-18-5-7-20(8-6-18)24(30)28-11-14-31-22-4-2-3-21(16-22)23(26)27;1-16(23)27-10-12-28(13-11-27)33(30,31)20-7-5-17(6-8-20)22(29)26-9-14-32-19-4-2-3-18(15-19)21(24)25;3*23-21(24)19-2-1-3-20(15-19)28-13-12-26-22(27)18-6-4-16(5-7-18)14-17-8-10-25-11-9-17;5*3-2(4,5)1(6)7;5*2-1(3)4;5*2-1-3/h2-8,15-16,25H,9-14H2,1H3,(H3,26,27)(H,28,30);2-8,15,23H,9-14H2,1H3,(H3,24,25)(H,26,29);1-7,15,17,25H,8-14H2,(H3,23,24)(H,26,27);1-7,14-15,25H,8-13H2,(H3,23,24)(H,26,27);1-11,15H,12-14H2,(H3,23,24)(H,26,27);5*(H,6,7);5*1H;5*1H,(H,2,3)/b25-17+;23-16+;;;;;;;;;;;;;;;;;;
InChIKeyNTIMNXMELAMFIY-LIIGYBESSA-N
MW3175.81 g/mol
LogP19.53
Rot. Bonds38

About N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)

N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159574995) has the molecular formula C132H153F30N23O32S and a molecular weight of 3175.81 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID159574995
Molecular FormulaC132H153F30N23O32S
Molecular Weight3175.81 g/mol
Exact Mass3174.03
IUPAC NameN-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
SMILESFC(F)F.FC(F)F.FC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.O=CO.O=CO.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C=C3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C=C3CCNCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(CC3CCNCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(Cc3ccncc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C24H29N5O2.C22H28N6O4S.C22H28N4O2.C22H26N4O2.C22H22N4O2.5C2HF3O2.5CHF3.5CH2O2/c1-17(25)29-12-9-19(10-13-29)15-18-5-7-20(8-6-18)24(30)28-11-14-31-22-4-2-3-21(16-22)23(26)27;1-16(23)27-10-12-28(13-11-27)33(30,31)20-7-5-17(6-8-20)22(29)26-9-14-32-19-4-2-3-18(15-19)21(24)25;3*23-21(24)19-2-1-3-20(15-19)28-13-12-26-22(27)18-6-4-16(5-7-18)14-17-8-10-25-11-9-17;5*3-2(4,5)1(6)7;5*2-1(3)4;5*2-1-3/h2-8,15-16,25H,9-14H2,1H3,(H3,26,27)(H,28,30);2-8,15,23H,9-14H2,1H3,(H3,24,25)(H,26,29);1-7,15,17,25H,8-14H2,(H3,23,24)(H,26,27);1-7,14-15,25H,8-13H2,(H3,23,24)(H,26,27);1-11,15H,12-14H2,(H3,23,24)(H,26,27);5*(H,6,7);5*1H;5*1H,(H,2,3)/b25-17+;23-16+;;;;;;;;;;;;;;;;;;
InChIKeyNTIMNXMELAMFIY-LIIGYBESSA-N
XLogP19.53
TPSA942.51 Ų
H-Bond Donors29
H-Bond Acceptors32
Rotatable Bonds38
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003175.81
LogP ≤ 519.53
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[2-(3-carbamimidoylphenoxy)ethyl]-4-cyclohexylbenzamide;4-N-[2-(3-carbamimidoylphenoxy)ethyl]-1-N-methylbenzene-1,4-dicarboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperazin-1-ylsulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
CID 158356980
4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
CID 158735087
N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(N,N-dimethylcarbamimidoyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyrrolidine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
CID 161701418
1-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]methanesulfonamide;N-[2-[2-fluoro-5-(3-fluorophenyl)-3-methylphenyl]-2-oxoethyl]-1-piperidin-3-ylmethanesulfonamide;N-[2-[2-fluoro-5-[3-(2-methoxyethoxy)phenyl]-3-methylphenyl]-2-oxoethyl]benzenesulfonamide;N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]ethanesulfonamide;N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-(1-propanoylpiperidin-3-yl)methanesulfonamide;2-fluoro-3-methyl-5-phenyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)benzamide
CID 167538914

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) (CID 159574995) is N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) is FC(F)F.FC(F)F.FC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.O=CO.O=CO.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C=C3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C=C3CCNCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(CC3CCNCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(Cc3ccncc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCN(/C(C)=N/[H])CC3)cc2)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is NTIMNXMELAMFIY-LIIGYBESSA-N. The full InChI is InChI=1S/C24H29N5O2.C22H28N6O4S.C22H28N4O2.C22H26N4O2.C22H22N4O2.5C2HF3O2.5CHF3.5CH2O2/c1-17(25)29-12-9-19(10-13-29)15-18-5-7-20(8-6-18)24(30)28-11-14-31-22-4-2-3-21(16-22)23(26)27;1-16(23)27-10-12-28(13-11-27)33(30,31)20-7-5-17(6-8-20)22(29)26-9-14-32-19-4-2-3-18(15-19)21(24)25;3*23-21(24)19-2-1-3-20(15-19)28-13-12-26-22(27)18-6-4-16(5-7-18)14-17-8-10-25-11-9-17;5*3-2(4,5)1(6)7;5*2-1(3)4;5*2-1-3/h2-8,15-16,25H,9-14H2,1H3,(H3,26,27)(H,28,30);2-8,15,23H,9-14H2,1H3,(H3,24,25)(H,26,29);1-7,15,17,25H,8-14H2,(H3,23,24)(H,26,27);1-7,14-15,25H,8-13H2,(H3,23,24)(H,26,27);1-11,15H,12-14H2,(H3,23,24)(H,26,27);5*(H,6,7);5*1H;5*1H,(H,2,3)/b25-17+;23-16+;;;;;;;;;;;;;;;;;;.
What are the key properties of N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 3175.81 g/mol, XLogP of 19.53, 38 rotatable bonds, 29 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159574995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).