N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide

C31H30N6O — CID 137037803

IUPACN-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
SMILES[H]/N=C(/c1nc2c(-c3ccccn3)cccc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)CCC)c2)ccc1N
InChIInChI=1S/C31H30N6O/c1-3-8-28(38)35-22-16-19(4-2)15-21(17-22)20-12-13-25(32)24(18-20)29(33)31-36-27-11-7-9-23(30(27)37-31)26-10-5-6-14-34-26/h5-7,9-18,33H,3-4,8,32H2,1-2H3,(H,35,38)(H,36,37)/b33-29+
InChIKeyWPVRHKJJDHLASU-XPXRSFDGSA-N
MW502.62 g/mol
LogP6.59
Rot. Bonds8

About N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide

N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide (PubChem CID 137037803) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
PubChem CID137037803
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC NameN-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
SMILES[H]/N=C(/c1nc2c(-c3ccccn3)cccc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)CCC)c2)ccc1N
InChIInChI=1S/C31H30N6O/c1-3-8-28(38)35-22-16-19(4-2)15-21(17-22)20-12-13-25(32)24(18-20)29(33)31-36-27-11-7-9-23(30(27)37-31)26-10-5-6-14-34-26/h5-7,9-18,33H,3-4,8,32H2,1-2H3,(H,35,38)(H,36,37)/b33-29+
InChIKeyWPVRHKJJDHLASU-XPXRSFDGSA-N
XLogP6.59
TPSA120.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide
CID 137050052
N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide
CID 137059210
N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide
CID 137057959
N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
CID 137143194
N-[3-ethyl-5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]phenyl]butanamide
CID 137117821
N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]pentanamide
CID 136509120
3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol
CID 142077054
N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide
CID 137092898
2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137057381
N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137109326
N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]octanamide
CID 177491389
N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136509495

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide?
The IUPAC name of N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide (CID 137037803) is N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide.
What is the SMILES notation for N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide?
The canonical SMILES for N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide is [H]/N=C(/c1nc2c(-c3ccccn3)cccc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)CCC)c2)ccc1N.
What is the InChIKey of N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide?
The InChIKey is WPVRHKJJDHLASU-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H30N6O/c1-3-8-28(38)35-22-16-19(4-2)15-21(17-22)20-12-13-25(32)24(18-20)29(33)31-36-27-11-7-9-23(30(27)37-31)26-10-5-6-14-34-26/h5-7,9-18,33H,3-4,8,32H2,1-2H3,(H,35,38)(H,36,37)/b33-29+.
What are the key properties of N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide?
N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide has a molecular weight of 502.62 g/mol, XLogP of 6.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide is sourced from PubChem (CID 137037803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).