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

C16H14N4O3 — CID 135627737

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)ccc1O
InChIInChI=1S/C16H14N4O3/c1-23-15-6-10(2-5-14(15)21)8-19-20-16(22)11-3-4-12-13(7-11)18-9-17-12/h2-9,21H,1H3,(H,17,18)(H,20,22)/b19-8+
InChIKeyGASLVSDZVNKXBL-UFWORHAWSA-N
MW310.31 g/mol
LogP2.04
Rot. Bonds4

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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 135627737) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID135627737
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)ccc1O
InChIInChI=1S/C16H14N4O3/c1-23-15-6-10(2-5-14(15)21)8-19-20-16(22)11-3-4-12-13(7-11)18-9-17-12/h2-9,21H,1H3,(H,17,18)(H,20,22)/b19-8+
InChIKeyGASLVSDZVNKXBL-UFWORHAWSA-N
XLogP2.04
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.04
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

N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 16279719
N'-[(E)-(2,4,5-trimethoxyphenyl)methylidene]-1H-benzimidazole-5-carbohydrazide
CID 9553521
N'-[(E)-(5-methyl-2-furyl)methylidene]-1H-benzimidazole-6-carbohydrazide
CID 9557777
N'-(3,4-Dimethoxybenzylidene)-1H-benzimidazole-6-carbohydrazide
CID 9557788
N'-[(E)-(2,4-dimethoxyphenyl)methylidene]-1H-benzimidazole-5-carbohydrazide
CID 9557789
N'-[(E)-2-furylmethylidene]-1H-benzimidazole-6-carbohydrazide
CID 9557790
methyl 4-{(E)-[2-(1H-benzimidazol-6-ylcarbonyl)hydrazinylidene]methyl}benzoate
CID 9616969
N'-(2,3,4-Trimethoxybenzylidene)-1H-benzimidazole-6-carbohydrazide
CID 9660615
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]-1H-benzimidazole-5-carbohydrazide
CID 9660657
N-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 16371646
N'-[(E)-(2-hydroxyphenyl)methylidene]-2-methyl-1H-benzimidazole-6-carbohydrazide
CID 135509001
N'-{(E)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene}-1H-benzimidazole-6-carbohydrazide
CID 135550904

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 135627737) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is GASLVSDZVNKXBL-UFWORHAWSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-23-15-6-10(2-5-14(15)21)8-19-20-16(22)11-3-4-12-13(7-11)18-9-17-12/h2-9,21H,1H3,(H,17,18)(H,20,22)/b19-8+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135627737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).