2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C25H24N4O4 — CID 110526507

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)[nH]c3c2)c1
InChIInChI=1S/C25H24N4O4/c1-31-19-6-4-5-17(11-19)15-26-29-25(30)18-8-9-20-21(14-18)28-24(27-20)13-16-7-10-22(32-2)23(12-16)33-3/h4-12,14-15H,13H2,1-3H3,(H,27,28)(H,29,30)/b26-15-
InChIKeyRDEDTHGBRWAJBZ-YSMPRRRNSA-N
MW444.49 g/mol
LogP3.94
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 110526507) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID110526507
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)[nH]c3c2)c1
InChIInChI=1S/C25H24N4O4/c1-31-19-6-4-5-17(11-19)15-26-29-25(30)18-8-9-20-21(14-18)28-24(27-20)13-16-7-10-22(32-2)23(12-16)33-3/h4-12,14-15H,13H2,1-3H3,(H,27,28)(H,29,30)/b26-15-
InChIKeyRDEDTHGBRWAJBZ-YSMPRRRNSA-N
XLogP3.94
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
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

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 136781193
2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526503
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526516
2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526578
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide
CID 172918427
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329870
2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 110526559
3-methoxy-N-[(E)-(3-methoxyphenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 126324319
N-[(E)-[3-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 110526507) is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is COc1cccc(/C=N\NC(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)[nH]c3c2)c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is RDEDTHGBRWAJBZ-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-31-19-6-4-5-17(11-19)15-26-29-25(30)18-8-9-20-21(14-18)28-24(27-20)13-16-7-10-22(32-2)23(12-16)33-3/h4-12,14-15H,13H2,1-3H3,(H,27,28)(H,29,30)/b26-15-.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110526507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).