N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide

C23H23N4O+ — CID 18686014

IUPACN-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc2nc(-c3cc[nH+]cc3)[nH]c2c1
InChIInChI=1S/C23H22N4O/c1-16(7-8-17-5-3-2-4-6-17)25-23(28)19-9-10-20-21(15-19)27-22(26-20)18-11-13-24-14-12-18/h2-6,9-16H,7-8H2,1H3,(H,25,28)(H,26,27)/p+1
InChIKeyNEMHOHMOVZKVLD-UHFFFAOYSA-O
MW371.46 g/mol
LogP3.80
Rot. Bonds6

About N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide

N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide (PubChem CID 18686014) has the molecular formula C23H23N4O+ and a molecular weight of 371.46 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide
PubChem CID18686014
Molecular FormulaC23H23N4O+
Molecular Weight371.46 g/mol
Exact Mass371.19
IUPAC NameN-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc2nc(-c3cc[nH+]cc3)[nH]c2c1
InChIInChI=1S/C23H22N4O/c1-16(7-8-17-5-3-2-4-6-17)25-23(28)19-9-10-20-21(15-19)27-22(26-20)18-11-13-24-14-12-18/h2-6,9-16H,7-8H2,1H3,(H,25,28)(H,26,27)/p+1
InChIKeyNEMHOHMOVZKVLD-UHFFFAOYSA-O
XLogP3.80
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 100580774
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
(2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid
CID 59880011
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
N-[(2S)-1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880086
N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686016
N-[(2R)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 95074884
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685998
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685984
N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
3-bromo-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 880257

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide (CID 18686014) is N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide is CC(CCc1ccccc1)NC(=O)c1ccc2nc(-c3cc[nH+]cc3)[nH]c2c1.
What is the InChIKey of N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is NEMHOHMOVZKVLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N4O/c1-16(7-8-17-5-3-2-4-6-17)25-23(28)19-9-10-20-21(15-19)27-22(26-20)18-11-13-24-14-12-18/h2-6,9-16H,7-8H2,1H3,(H,25,28)(H,26,27)/p+1.
What are the key properties of N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide?
N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 18686014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).