2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C22H17ClN4O3 — CID 136781383

IUPAC2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4Cl)[nH]c3c2)ccc1O
InChIInChI=1S/C22H17ClN4O3/c1-30-20-10-13(6-9-19(20)28)12-24-27-22(29)14-7-8-17-18(11-14)26-21(25-17)15-4-2-3-5-16(15)23/h2-12,28H,1H3,(H,25,26)(H,27,29)/b24-12+
InChIKeyBQPDXLGFNMSIPN-WYMPLXKRSA-N
MW420.86 g/mol
LogP4.36
Rot. Bonds5

About 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 136781383) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID136781383
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4Cl)[nH]c3c2)ccc1O
InChIInChI=1S/C22H17ClN4O3/c1-30-20-10-13(6-9-19(20)28)12-24-27-22(29)14-7-8-17-18(11-14)26-21(25-17)15-4-2-3-5-16(15)23/h2-12,28H,1H3,(H,25,26)(H,27,29)/b24-12+
InChIKeyBQPDXLGFNMSIPN-WYMPLXKRSA-N
XLogP4.36
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781372
2-(2-hydroxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781361
2-(2-chlorophenyl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527100
2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781283
2-(2-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 170838403
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 136781359
2-(2-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527081
2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781377
2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527094
2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527048
2-chloro-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749460

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 136781383) is 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4Cl)[nH]c3c2)ccc1O.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is BQPDXLGFNMSIPN-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-30-20-10-13(6-9-19(20)28)12-24-27-22(29)14-7-8-17-18(11-14)26-21(25-17)15-4-2-3-5-16(15)23/h2-12,28H,1H3,(H,25,26)(H,27,29)/b24-12+.
What are the key properties of 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 420.86 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136781383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).