N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide

C25H23N5O — CID 164898062

IUPACN-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(C#N)cc3)nc3cc(C(=O)NCCCN)ccc32)cc1
InChIInChI=1S/C25H23N5O/c1-17-3-10-21(11-4-17)30-23-12-9-20(25(31)28-14-2-13-26)15-22(23)29-24(30)19-7-5-18(16-27)6-8-19/h3-12,15H,2,13-14,26H2,1H3,(H,28,31)
InChIKeyTULSKUJPUXEANM-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.95
Rot. Bonds6

About N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide

N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide (PubChem CID 164898062) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
PubChem CID164898062
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC NameN-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(C#N)cc3)nc3cc(C(=O)NCCCN)ccc32)cc1
InChIInChI=1S/C25H23N5O/c1-17-3-10-21(11-4-17)30-23-12-9-20(25(31)28-14-2-13-26)15-22(23)29-24(30)19-7-5-18(16-27)6-8-19/h3-12,15H,2,13-14,26H2,1H3,(H,28,31)
InChIKeyTULSKUJPUXEANM-UHFFFAOYSA-N
XLogP3.95
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.95
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-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
CID 164898088
2-(4-cyanophenyl)-N-methyl-N-[2-(methylamino)ethyl]-1-(4-methylphenyl)benzimidazole-5-carboxamide
CID 164898086
N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
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-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
N-(3-aminopropyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119408817
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
CID 19921539
N-(3-aminopropyl)-1-(4-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119405590
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
4-cyano-N-decylbenzamide
CID 14179073

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide (CID 164898062) is N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide is Cc1ccc(-n2c(-c3ccc(C#N)cc3)nc3cc(C(=O)NCCCN)ccc32)cc1.
What is the InChIKey of N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide?
The InChIKey is TULSKUJPUXEANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-17-3-10-21(11-4-17)30-23-12-9-20(25(31)28-14-2-13-26)15-22(23)29-24(30)19-7-5-18(16-27)6-8-19/h3-12,15H,2,13-14,26H2,1H3,(H,28,31).
What are the key properties of N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide?
N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 164898062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).