2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C25H24N4O4 — CID 136781283

IUPAC2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4O)[nH]c3c2)ccc1OC(C)C
InChIInChI=1S/C25H24N4O4/c1-15(2)33-22-11-8-16(12-23(22)32-3)14-26-29-25(31)17-9-10-19-20(13-17)28-24(27-19)18-6-4-5-7-21(18)30/h4-15,30H,1-3H3,(H,27,28)(H,29,31)/b26-14+
InChIKeyMRYFAZBKHWJAPW-VULFUBBASA-N
MW444.49 g/mol
LogP4.50
Rot. Bonds7

About 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 136781283) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID136781283
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4O)[nH]c3c2)ccc1OC(C)C
InChIInChI=1S/C25H24N4O4/c1-15(2)33-22-11-8-16(12-23(22)32-3)14-26-29-25(31)17-9-10-19-20(13-17)28-24(27-19)18-6-4-5-7-21(18)30/h4-15,30H,1-3H3,(H,27,28)(H,29,31)/b26-14+
InChIKeyMRYFAZBKHWJAPW-VULFUBBASA-N
XLogP4.50
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781361
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
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-hydroxyphenyl)-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781320
4-methoxy-N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 40551611
2-(2-hydroxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 4505035
2-(2-chlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781372
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 136781193
2-(4-methoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838451
2-(2-chlorophenyl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527100

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 136781283) is 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4O)[nH]c3c2)ccc1OC(C)C.
What is the InChIKey of 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is MRYFAZBKHWJAPW-VULFUBBASA-N. The full InChI is InChI=1S/C25H24N4O4/c1-15(2)33-22-11-8-16(12-23(22)32-3)14-26-29-25(31)17-9-10-19-20(13-17)28-24(27-19)18-6-4-5-7-21(18)30/h4-15,30H,1-3H3,(H,27,28)(H,29,31)/b26-14+.
What are the key properties of 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136781283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).