N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide

C25H22N4O3 — CID 172918427

IUPACN-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(C(=O)Cc3ccc4nc(C)[nH]c4c3)cc2)c1
InChIInChI=1S/C25H22N4O3/c1-16-27-22-11-6-17(13-23(22)28-16)14-24(30)19-7-9-20(10-8-19)25(31)29-26-15-18-4-3-5-21(12-18)32-2/h3-13,15H,14H2,1-2H3,(H,27,28)(H,29,31)/b26-15+
InChIKeyDVSGXRBIOXJYSE-CVKSISIWSA-N
MW426.48 g/mol
LogP4.07
Rot. Bonds7

About N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide

N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide (PubChem CID 172918427) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide
PubChem CID172918427
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC NameN-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(C(=O)Cc3ccc4nc(C)[nH]c4c3)cc2)c1
InChIInChI=1S/C25H22N4O3/c1-16-27-22-11-6-17(13-23(22)28-16)14-24(30)19-7-9-20(10-8-19)25(31)29-26-15-18-4-3-5-21(12-18)32-2/h3-13,15H,14H2,1-2H3,(H,27,28)(H,29,31)/b26-15+
InChIKeyDVSGXRBIOXJYSE-CVKSISIWSA-N
XLogP4.07
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
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

2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526507
2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526578
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526516
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138
3-N,5-N-bis[(3-methoxyphenyl)methylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 4860648
4-bromo-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 6907430
N-[(3-methoxyphenyl)methylideneamino]-4-(methylamino)benzamide
CID 75306201
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
4-methoxy-N-[(3-methylphenyl)methylideneamino]benzamide
CID 913508
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide?
The IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide (CID 172918427) is N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide.
What is the SMILES notation for N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide?
The canonical SMILES for N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide is COc1cccc(/C=N/NC(=O)c2ccc(C(=O)Cc3ccc4nc(C)[nH]c4c3)cc2)c1.
What is the InChIKey of N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide?
The InChIKey is DVSGXRBIOXJYSE-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16-27-22-11-6-17(13-23(22)28-16)14-24(30)19-7-9-20(10-8-19)25(31)29-26-15-18-4-3-5-21(12-18)32-2/h3-13,15H,14H2,1-2H3,(H,27,28)(H,29,31)/b26-15+.
What are the key properties of N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide?
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide has a molecular weight of 426.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide is sourced from PubChem (CID 172918427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).