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

C22H18N4O3 — CID 170838403

IUPACN-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1O
InChIInChI=1S/C22H18N4O3/c1-29-20-10-7-14(11-19(20)27)13-23-26-22(28)16-8-9-17-18(12-16)25-21(24-17)15-5-3-2-4-6-15/h2-13,27H,1H3,(H,24,25)(H,26,28)
InChIKeyRMKXUAIBHQVPRM-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.71
Rot. Bonds5

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

N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide (PubChem CID 170838403) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
PubChem CID170838403
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1O
InChIInChI=1S/C22H18N4O3/c1-29-20-10-7-14(11-19(20)27)13-23-26-22(28)16-8-9-17-18(12-16)25-21(24-17)15-5-3-2-4-6-15/h2-13,27H,1H3,(H,24,25)(H,26,28)
InChIKeyRMKXUAIBHQVPRM-UHFFFAOYSA-N
XLogP3.71
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527194
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 136781386
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527233
2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781283
2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781383
2-(4-methoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838451
2-(2-hydroxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781361
2-(2-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838447
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527155
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 136781193
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 136781359

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide (CID 170838403) is N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide is COc1ccc(C=NNC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1O.
What is the InChIKey of N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The InChIKey is RMKXUAIBHQVPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-29-20-10-7-14(11-19(20)27)13-23-26-22(28)16-8-9-17-18(12-16)25-21(24-17)15-5-3-2-4-6-15/h2-13,27H,1H3,(H,24,25)(H,26,28).
What are the key properties of N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 170838403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).