5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde

C15H18N2O2 — CID 20546803

IUPAC5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde
SMILESCCCC(=O)c1cc2nc(C=O)n(CC)c2cc1C
InChIInChI=1S/C15H18N2O2/c1-4-6-14(19)11-8-12-13(7-10(11)3)17(5-2)15(9-18)16-12/h7-9H,4-6H2,1-3H3
InChIKeyOLJHUJABPRUSFH-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.16
Rot. Bonds5

About 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde

5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde (PubChem CID 20546803) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde
PubChem CID20546803
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde
SMILESCCCC(=O)c1cc2nc(C=O)n(CC)c2cc1C
InChIInChI=1S/C15H18N2O2/c1-4-6-14(19)11-8-12-13(7-10(11)3)17(5-2)15(9-18)16-12/h7-9H,4-6H2,1-3H3
InChIKeyOLJHUJABPRUSFH-UHFFFAOYSA-N
XLogP3.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate
CID 86737105
5-bromo-1-ethylbenzimidazole-2-carbaldehyde
CID 63772017
1-(2,3-diethyl-7-methylquinoxalin-6-yl)butan-1-one
CID 23041914
1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one
CID 13060687
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(4-hydroxy-2,5-dimethylphenyl)butan-1-one
CID 81251881
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741069
5-bromo-1,6-dimethylbenzimidazole-2-carbaldehyde
CID 141383403
N,4-diethyl-6,7-dimethyl-3-oxoquinoxaline-2-carboxamide
CID 53016085
4-(2,5,6-trimethylbenzimidazol-1-yl)butanoic acid
CID 82150018
1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one
CID 89076091

Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde?
The IUPAC name of 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde (CID 20546803) is 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde.
What is the SMILES notation for 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde?
The canonical SMILES for 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde is CCCC(=O)c1cc2nc(C=O)n(CC)c2cc1C.
What is the InChIKey of 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde?
The InChIKey is OLJHUJABPRUSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-6-14(19)11-8-12-13(7-10(11)3)17(5-2)15(9-18)16-12/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde?
5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde has a molecular weight of 258.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-1-ethyl-6-methylbenzimidazole-2-carbaldehyde is sourced from PubChem (CID 20546803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).