2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide

C25H23ClN4O2 — CID 110527048

IUPAC2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCC(C)COc1ccccc1/C=N/NC(=O)c1ccc2nc(-c3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C25H23ClN4O2/c1-16(2)15-32-23-10-6-3-7-18(23)14-27-30-25(31)17-11-12-21-22(13-17)29-24(28-21)19-8-4-5-9-20(19)26/h3-14,16H,15H2,1-2H3,(H,28,29)(H,30,31)/b27-14+
InChIKeyCJYWYXBRRVACDE-MZJWZYIUSA-N
MW446.94 g/mol
LogP5.68
Rot. Bonds7

About 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide

2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 110527048) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID110527048
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCC(C)COc1ccccc1/C=N/NC(=O)c1ccc2nc(-c3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C25H23ClN4O2/c1-16(2)15-32-23-10-6-3-7-18(23)14-27-30-25(31)17-11-12-21-22(13-17)29-24(28-21)19-8-4-5-9-20(19)26/h3-14,16H,15H2,1-2H3,(H,28,29)(H,30,31)/b27-14+
InChIKeyCJYWYXBRRVACDE-MZJWZYIUSA-N
XLogP5.68
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781377
2-(2-chlorophenyl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527100
2-(2-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527081
2-(2-hydroxyphenyl)-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781320
2-(2-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
2-(2-chlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781372
2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781383
2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527094
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 136781359
2-(2-chlorophenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690291
N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781488
6-methyl-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-1H-pyrimidine-4-carboxamide
CID 110525976

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide (CID 110527048) is 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide is CC(C)COc1ccccc1/C=N/NC(=O)c1ccc2nc(-c3ccccc3Cl)[nH]c2c1.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is CJYWYXBRRVACDE-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-16(2)15-32-23-10-6-3-7-18(23)14-27-30-25(31)17-11-12-21-22(13-17)29-24(28-21)19-8-4-5-9-20(19)26/h3-14,16H,15H2,1-2H3,(H,28,29)(H,30,31)/b27-14+.
What are the key properties of 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide?
2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110527048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).