N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide

C28H29N5O — CID 164898088

IUPACN-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(C#N)cc3)nc3cc(C(=O)NCCCCCCN)ccc32)cc1
InChIInChI=1S/C28H29N5O/c1-20-6-13-24(14-7-20)33-26-15-12-23(28(34)31-17-5-3-2-4-16-29)18-25(26)32-27(33)22-10-8-21(19-30)9-11-22/h6-15,18H,2-5,16-17,29H2,1H3,(H,31,34)
InChIKeyAIVVKRHRAMXFDY-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.12
Rot. Bonds9

About N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide

N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide (PubChem CID 164898088) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
PubChem CID164898088
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC NameN-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(C#N)cc3)nc3cc(C(=O)NCCCCCCN)ccc32)cc1
InChIInChI=1S/C28H29N5O/c1-20-6-13-24(14-7-20)33-26-15-12-23(28(34)31-17-5-3-2-4-16-29)18-25(26)32-27(33)22-10-8-21(19-30)9-11-22/h6-15,18H,2-5,16-17,29H2,1H3,(H,31,34)
InChIKeyAIVVKRHRAMXFDY-UHFFFAOYSA-N
XLogP5.12
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
CID 164898062
2-(4-cyanophenyl)-N-methyl-N-[2-(methylamino)ethyl]-1-(4-methylphenyl)benzimidazole-5-carboxamide
CID 164898086
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
4-cyano-N-decylbenzamide
CID 14179073
7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 159647622
N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
N-(2-methoxyethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
CID 3574227
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 118041670
N-heptyl-2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
CID 5059602
6-[[4-(4-cyanophenyl)benzoyl]amino]hexyl 2-methylprop-2-enoate
CID 171768625
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
N-(6-aminohexyl)-1,3-benzoxazole-5-carboxamide
CID 108795126

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide (CID 164898088) is N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide is Cc1ccc(-n2c(-c3ccc(C#N)cc3)nc3cc(C(=O)NCCCCCCN)ccc32)cc1.
What is the InChIKey of N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide?
The InChIKey is AIVVKRHRAMXFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-20-6-13-24(14-7-20)33-26-15-12-23(28(34)31-17-5-3-2-4-16-29)18-25(26)32-27(33)22-10-8-21(19-30)9-11-22/h6-15,18H,2-5,16-17,29H2,1H3,(H,31,34).
What are the key properties of N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide?
N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 164898088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).