2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C23H19ClN4O3 — CID 136781377

IUPAC2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCCOc1cccc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4Cl)[nH]c3c2)c1O
InChIInChI=1S/C23H19ClN4O3/c1-2-31-20-9-5-6-15(21(20)29)13-25-28-23(30)14-10-11-18-19(12-14)27-22(26-18)16-7-3-4-8-17(16)24/h3-13,29H,2H2,1H3,(H,26,27)(H,28,30)/b25-13+
InChIKeyZVPKWTGXIJKFQB-DHRITJCHSA-N
MW434.88 g/mol
LogP4.75
Rot. Bonds6

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

2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 136781377) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID136781377
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCCOc1cccc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4Cl)[nH]c3c2)c1O
InChIInChI=1S/C23H19ClN4O3/c1-2-31-20-9-5-6-15(21(20)29)13-25-28-23(30)14-10-11-18-19(12-14)27-22(26-18)16-7-3-4-8-17(16)24/h3-13,29H,2H2,1H3,(H,26,27)(H,28,30)/b25-13+
InChIKeyZVPKWTGXIJKFQB-DHRITJCHSA-N
XLogP4.75
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527048
3-(2-chlorophenyl)-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136791878
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-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-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135578299
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
4-ethoxy-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135702023
4-bromo-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 1356754

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 136781377) is 2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is CCOc1cccc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4Cl)[nH]c3c2)c1O.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZVPKWTGXIJKFQB-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-2-31-20-9-5-6-15(21(20)29)13-25-28-23(30)14-10-11-18-19(12-14)27-22(26-18)16-7-3-4-8-17(16)24/h3-13,29H,2H2,1H3,(H,26,27)(H,28,30)/b25-13+.
What are the key properties of 2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 434.88 g/mol, XLogP of 4.75, 6 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)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136781377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).