N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

C21H24N4O3 — CID 9016965

IUPACN-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)nc(C)n3CC)ccc1OC
InChIInChI=1S/C21H24N4O3/c1-5-25-14(3)23-17-12-16(8-9-18(17)25)21(26)24-22-13-15-7-10-19(27-4)20(11-15)28-6-2/h7-13H,5-6H2,1-4H3,(H,24,26)/b22-13-
InChIKeyXHTORDVQLJQQKE-XKZIYDEJSA-N
MW380.45 g/mol
LogP3.54
Rot. Bonds7

About N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 9016965) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID9016965
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)nc(C)n3CC)ccc1OC
InChIInChI=1S/C21H24N4O3/c1-5-25-14(3)23-17-12-16(8-9-18(17)25)21(26)24-22-13-15-7-10-19(27-4)20(11-15)28-6-2/h7-13H,5-6H2,1-4H3,(H,24,26)/b22-13-
InChIKeyXHTORDVQLJQQKE-XKZIYDEJSA-N
XLogP3.54
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
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-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016786
1-ethyl-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 6902346
[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9016794
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
1-ethyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 136721256
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 3485700
N-[(4-acetamidophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2368148
N'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 9016965) is N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCOc1cc(/C=N\NC(=O)c2ccc3c(c2)nc(C)n3CC)ccc1OC.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is XHTORDVQLJQQKE-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-5-25-14(3)23-17-12-16(8-9-18(17)25)21(26)24-22-13-15-7-10-19(27-4)20(11-15)28-6-2/h7-13H,5-6H2,1-4H3,(H,24,26)/b22-13-.
What are the key properties of N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 9016965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).