2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C25H24N4O — CID 110526685

IUPAC2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCC(C)c1ccc(/C=N\NC(=O)c2ccc3nc(Cc4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C25H24N4O/c1-17(2)20-10-8-19(9-11-20)16-26-29-25(30)21-12-13-22-23(15-21)28-24(27-22)14-18-6-4-3-5-7-18/h3-13,15-17H,14H2,1-2H3,(H,27,28)(H,29,30)/b26-16-
InChIKeyBMZFAHBRRDJTIW-QQXSKIMKSA-N
MW396.49 g/mol
LogP5.04
Rot. Bonds6

About 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 110526685) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID110526685
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCC(C)c1ccc(/C=N\NC(=O)c2ccc3nc(Cc4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C25H24N4O/c1-17(2)20-10-8-19(9-11-20)16-26-29-25(30)21-12-13-22-23(15-21)28-24(27-22)14-18-6-4-3-5-7-18/h3-13,15-17H,14H2,1-2H3,(H,27,28)(H,29,30)/b26-16-
InChIKeyBMZFAHBRRDJTIW-QQXSKIMKSA-N
XLogP5.04
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
2-benzyl-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526697
[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 110526655
2-benzyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526638
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
2-benzyl-N-[(Z)-(2-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526607
2-benzyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526681
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226546
2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 110526559
3-methyl-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 916412

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 110526685) is 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is CC(C)c1ccc(/C=N\NC(=O)c2ccc3nc(Cc4ccccc4)[nH]c3c2)cc1.
What is the InChIKey of 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is BMZFAHBRRDJTIW-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H24N4O/c1-17(2)20-10-8-19(9-11-20)16-26-29-25(30)21-12-13-22-23(15-21)28-24(27-22)14-18-6-4-3-5-7-18/h3-13,15-17H,14H2,1-2H3,(H,27,28)(H,29,30)/b26-16-.
What are the key properties of 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110526685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).