N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide

C51H58ClN11O3 — CID 159134209

IUPACN-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide
SMILESC.CCO.Nc1cc(C(CCNC(=O)c2ccccc2)c2ccccc2)c(/N=N/c2ccc(Cl)cc2)c(N)n1.Nc1cc(C(CCNC(=O)c2ccccc2)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C27H25ClN6O.C21H23N5O.C2H6O.CH4/c28-20-11-13-21(14-12-20)33-34-25-23(17-24(29)32-26(25)30)22(18-7-3-1-4-8-18)15-16-31-27(35)19-9-5-2-6-10-19;22-18-13-17(19(23)20(24)26-18)16(14-7-3-1-4-8-14)11-12-25-21(27)15-9-5-2-6-10-15;1-2-3;/h1-14,17,22H,15-16H2,(H,31,35)(H4,29,30,32);1-10,13,16H,11-12,23H2,(H,25,27)(H4,22,24,26);3H,2H2,1H3;1H4/b34-33+;;;
InChIKeyKHGUACOMBUVTMB-RCWDREBLSA-N
MW908.55 g/mol
LogP9.68
Rot. Bonds14

About N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide

N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide (PubChem CID 159134209) has the molecular formula C51H58ClN11O3 and a molecular weight of 908.55 g/mol. Its IUPAC name is N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide.

Molecular Properties

Compound NameN-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide
PubChem CID159134209
Molecular FormulaC51H58ClN11O3
Molecular Weight908.55 g/mol
Exact Mass907.44
IUPAC NameN-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide
SMILESC.CCO.Nc1cc(C(CCNC(=O)c2ccccc2)c2ccccc2)c(/N=N/c2ccc(Cl)cc2)c(N)n1.Nc1cc(C(CCNC(=O)c2ccccc2)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C27H25ClN6O.C21H23N5O.C2H6O.CH4/c28-20-11-13-21(14-12-20)33-34-25-23(17-24(29)32-26(25)30)22(18-7-3-1-4-8-18)15-16-31-27(35)19-9-5-2-6-10-19;22-18-13-17(19(23)20(24)26-18)16(14-7-3-1-4-8-14)11-12-25-21(27)15-9-5-2-6-10-15;1-2-3;/h1-14,17,22H,15-16H2,(H,31,35)(H4,29,30,32);1-10,13,16H,11-12,23H2,(H,25,27)(H4,22,24,26);3H,2H2,1H3;1H4/b34-33+;;;
InChIKeyKHGUACOMBUVTMB-RCWDREBLSA-N
XLogP9.68
TPSA259.03 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500908.55
LogP ≤ 59.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide with MolForge

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Related Compounds

3-[(4-chlorophenyl)diazenyl]-4-[1-(3-methylphenyl)-2-phenylethyl]pyridine-2,6-diamine;4-[1-(3-methylphenyl)-2-phenylethyl]pyridine-2,3,6-triamine
CID 162147029
3-[(4-chlorophenyl)diazenyl]-4-ethylpyridine-2,6-diamine
CID 126679434
3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid
CID 126649685
1-N,4-N-bis(3,3-diphenylpropyl)benzene-1,4-dicarboxamide
CID 5181795
4-chloro-N-[4-(3,3-diphenylpropylamino)-4-oxobutyl]benzamide
CID 2545215
2-amino-N-[3,3-bis(3-chlorophenyl)propyl]pyridine-4-carboxamide
CID 58768975
4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-2,3,6-triamine
CID 145371800
3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide
CID 155112963
N-(3,3-diphenylpropyl)-4-methylbenzamide
CID 1312769
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177
N-(3-phenylbutyl)benzamide
CID 62403316
N-(3-amino-3-phenylpropyl)benzamide
CID 80506685

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide?
The IUPAC name of N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide (CID 159134209) is N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide.
What is the SMILES notation for N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide?
The canonical SMILES for N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide is C.CCO.Nc1cc(C(CCNC(=O)c2ccccc2)c2ccccc2)c(/N=N/c2ccc(Cl)cc2)c(N)n1.Nc1cc(C(CCNC(=O)c2ccccc2)c2ccccc2)c(N)c(N)n1.
What is the InChIKey of N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide?
The InChIKey is KHGUACOMBUVTMB-RCWDREBLSA-N. The full InChI is InChI=1S/C27H25ClN6O.C21H23N5O.C2H6O.CH4/c28-20-11-13-21(14-12-20)33-34-25-23(17-24(29)32-26(25)30)22(18-7-3-1-4-8-18)15-16-31-27(35)19-9-5-2-6-10-19;22-18-13-17(19(23)20(24)26-18)16(14-7-3-1-4-8-14)11-12-25-21(27)15-9-5-2-6-10-15;1-2-3;/h1-14,17,22H,15-16H2,(H,31,35)(H4,29,30,32);1-10,13,16H,11-12,23H2,(H,25,27)(H4,22,24,26);3H,2H2,1H3;1H4/b34-33+;;;.
What are the key properties of N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide?
N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide has a molecular weight of 908.55 g/mol, XLogP of 9.68, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide is sourced from PubChem (CID 159134209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).