[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate

C21H22N4O4 — CID 9016794

IUPAC[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCCn1c(C)nc2cc(C(=O)N/N=C\c3ccc(OC(C)=O)c(OC)c3)ccc21
InChIInChI=1S/C21H22N4O4/c1-5-25-13(2)23-17-11-16(7-8-18(17)25)21(27)24-22-12-15-6-9-19(29-14(3)26)20(10-15)28-4/h6-12H,5H2,1-4H3,(H,24,27)/b22-12-
InChIKeyWZDPAEDRLZOWEX-UUYOSTAYSA-N
MW394.43 g/mol
LogP3.06
Rot. Bonds6

About [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 9016794) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID9016794
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCCn1c(C)nc2cc(C(=O)N/N=C\c3ccc(OC(C)=O)c(OC)c3)ccc21
InChIInChI=1S/C21H22N4O4/c1-5-25-13(2)23-17-11-16(7-8-18(17)25)21(27)24-22-12-15-6-9-19(29-14(3)26)20(10-15)28-4/h6-12H,5H2,1-4H3,(H,24,27)/b22-12-
InChIKeyWZDPAEDRLZOWEX-UUYOSTAYSA-N
XLogP3.06
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016965
1-ethyl-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 6902346
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
N-[(4-acetamidophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2368148
1-ethyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 136721256
4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016786
N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 3485700
1-ethyl-2-methyl-N-[[4-(N-methylanilino)phenyl]methylideneamino]benzimidazole-5-carboxamide
CID 4210674
1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6323018
N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2330054

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 9016794) is [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate is CCn1c(C)nc2cc(C(=O)N/N=C\c3ccc(OC(C)=O)c(OC)c3)ccc21.
What is the InChIKey of [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is WZDPAEDRLZOWEX-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-5-25-13(2)23-17-11-16(7-8-18(17)25)21(27)24-22-12-15-6-9-19(29-14(3)26)20(10-15)28-4/h6-12H,5H2,1-4H3,(H,24,27)/b22-12-.
What are the key properties of [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 394.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 9016794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).