2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde

C15H17ClN2O — CID 54125774

IUPAC2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(C=O)cn1Cc1ccccc1Cl
InChIInChI=1S/C15H17ClN2O/c1-2-3-8-15-17-13(11-19)10-18(15)9-12-6-4-5-7-14(12)16/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyNQVSZGFVLYIWIT-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.74
Rot. Bonds6

About 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde

2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde (PubChem CID 54125774) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde
PubChem CID54125774
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(C=O)cn1Cc1ccccc1Cl
InChIInChI=1S/C15H17ClN2O/c1-2-3-8-15-17-13(11-19)10-18(15)9-12-6-4-5-7-14(12)16/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyNQVSZGFVLYIWIT-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
CID 140986346
3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid
CID 19373071
2-butyl-6-chloro-3-[(2-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 19094249
azane;1-butyl-2-chlorobenzene
CID 19011342
thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate
CID 57310867
N-butyl-1-[(2-chlorophenyl)methyl]-4-methylimidazol-2-amine
CID 106557065
[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]methanol
CID 19094237
1-[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]-2-methylpropan-1-one
CID 18315589
2-butyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxamide;hydrochloride
CID 139615644
2-butyl-3-[(2-chlorophenyl)methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 18315518
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507
methyl (E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-3-enoate
CID 10337714

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde (CID 54125774) is 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde is CCCCc1nc(C=O)cn1Cc1ccccc1Cl.
What is the InChIKey of 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde?
The InChIKey is NQVSZGFVLYIWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-2-3-8-15-17-13(11-19)10-18(15)9-12-6-4-5-7-14(12)16/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde?
2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde has a molecular weight of 276.77 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 54125774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).