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

C24H30N4O3 — CID 9016786

IUPACN-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)nc(C)n3CC)ccc1OCC(C)C
InChIInChI=1S/C24H30N4O3/c1-6-28-17(5)26-20-13-19(9-10-21(20)28)24(29)27-25-14-18-8-11-22(31-15-16(3)4)23(12-18)30-7-2/h8-14,16H,6-7,15H2,1-5H3,(H,27,29)/b25-14-
InChIKeyRDNRVUFDWALKIK-QFEZKATASA-N
MW422.53 g/mol
LogP4.56
Rot. Bonds9

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

N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 9016786) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID9016786
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)nc(C)n3CC)ccc1OCC(C)C
InChIInChI=1S/C24H30N4O3/c1-6-28-17(5)26-20-13-19(9-10-21(20)28)24(29)27-25-14-18-8-11-22(31-15-16(3)4)23(12-18)30-7-2/h8-14,16H,6-7,15H2,1-5H3,(H,27,29)/b25-14-
InChIKeyRDNRVUFDWALKIK-QFEZKATASA-N
XLogP4.56
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.56
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-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
[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'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2330054

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 9016786) is N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCOc1cc(/C=N\NC(=O)c2ccc3c(c2)nc(C)n3CC)ccc1OCC(C)C.
What is the InChIKey of N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is RDNRVUFDWALKIK-QFEZKATASA-N. The full InChI is InChI=1S/C24H30N4O3/c1-6-28-17(5)26-20-13-19(9-10-21(20)28)24(29)27-25-14-18-8-11-22(31-15-16(3)4)23(12-18)30-7-2/h8-14,16H,6-7,15H2,1-5H3,(H,27,29)/b25-14-.
What are the key properties of N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.56, 9 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-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 9016786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).