[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate

C24H20N4O3 — CID 110526655

IUPAC[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)c2ccc3nc(Cc4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C24H20N4O3/c1-16(29)31-20-10-7-18(8-11-20)15-25-28-24(30)19-9-12-21-22(14-19)27-23(26-21)13-17-5-3-2-4-6-17/h2-12,14-15H,13H2,1H3,(H,26,27)(H,28,30)/b25-15-
InChIKeyVKDUCUKJJJRFGU-MYYYXRDXSA-N
MW412.45 g/mol
LogP3.84
Rot. Bonds6

About [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate

[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate (PubChem CID 110526655) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
PubChem CID110526655
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)c2ccc3nc(Cc4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C24H20N4O3/c1-16(29)31-20-10-7-18(8-11-20)15-25-28-24(30)19-9-12-21-22(14-19)27-23(26-21)13-17-5-3-2-4-6-17/h2-12,14-15H,13H2,1H3,(H,26,27)(H,28,30)/b25-15-
InChIKeyVKDUCUKJJJRFGU-MYYYXRDXSA-N
XLogP3.84
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.84
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526685
2-benzyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526638
2-benzyl-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526697
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 110526559
2-benzyl-N-[(Z)-(2-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526607
2-benzyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526681
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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate (CID 110526655) is [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N\NC(=O)c2ccc3nc(Cc4ccccc4)[nH]c3c2)cc1.
What is the InChIKey of [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is VKDUCUKJJJRFGU-MYYYXRDXSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-16(29)31-20-10-7-18(8-11-20)15-25-28-24(30)19-9-12-21-22(14-19)27-23(26-21)13-17-5-3-2-4-6-17/h2-12,14-15H,13H2,1H3,(H,26,27)(H,28,30)/b25-15-.
What are the key properties of [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 412.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 110526655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).