N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

C22H26N4O2 — CID 3485700

IUPACN-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCCCOc1ccc(C=NNC(=O)c2ccc3c(c2)nc(C)n3CC)cc1
InChIInChI=1S/C22H26N4O2/c1-4-6-13-28-19-10-7-17(8-11-19)15-23-25-22(27)18-9-12-21-20(14-18)24-16(3)26(21)5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,25,27)
InChIKeyLGCMZSLZQIAGIS-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.31
Rot. Bonds8

About N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 3485700) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID3485700
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCCCOc1ccc(C=NNC(=O)c2ccc3c(c2)nc(C)n3CC)cc1
InChIInChI=1S/C22H26N4O2/c1-4-6-13-28-19-10-7-17(8-11-19)15-23-25-22(27)18-9-12-21-20(14-18)24-16(3)26(21)5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,25,27)
InChIKeyLGCMZSLZQIAGIS-UHFFFAOYSA-N
XLogP4.31
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 135716156
N-[(4-acetamidophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2368148
1-ethyl-2-methyl-N-[[4-(N-methylanilino)phenyl]methylideneamino]benzimidazole-5-carboxamide
CID 4210674
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-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9016794
N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016786
1-ethyl-N-[(2-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2641917

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 3485700) is N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCCCOc1ccc(C=NNC(=O)c2ccc3c(c2)nc(C)n3CC)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is LGCMZSLZQIAGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-4-6-13-28-19-10-7-17(8-11-19)15-23-25-22(27)18-9-12-21-20(14-18)24-16(3)26(21)5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,25,27).
What are the key properties of N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 3485700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).