N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine

C31H34Cl2FN3 — CID 69326085

IUPACN-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1ccc(F)cc1Cl)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H34Cl2FN3/c1-3-5-18-36(21-25-14-17-27(34)20-28(25)33)22-29-30(23-12-15-26(32)16-13-23)35-31(37(29)19-6-4-2)24-10-8-7-9-11-24/h7-17,20H,3-6,18-19,21-22H2,1-2H3
InChIKeyCPQDLMDPYXFUSL-UHFFFAOYSA-N
MW538.54 g/mol
LogP9.27
Rot. Bonds12

About N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine

N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine (PubChem CID 69326085) has the molecular formula C31H34Cl2FN3 and a molecular weight of 538.54 g/mol. Its IUPAC name is N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine
PubChem CID69326085
Molecular FormulaC31H34Cl2FN3
Molecular Weight538.54 g/mol
Exact Mass537.21
IUPAC NameN-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1ccc(F)cc1Cl)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H34Cl2FN3/c1-3-5-18-36(21-25-14-17-27(34)20-28(25)33)22-29-30(23-12-15-26(32)16-13-23)35-31(37(29)19-6-4-2)24-10-8-7-9-11-24/h7-17,20H,3-6,18-19,21-22H2,1-2H3
InChIKeyCPQDLMDPYXFUSL-UHFFFAOYSA-N
XLogP9.27
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Clemizole Hydrochloride
CID 5309446
Chlormidazole
CID 71821
1-(4-Chlorobenzyl)-5-phenyl-1H-imidazole
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1-(4-chlorobenzyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 16682378
Chlormidazole hydrochloride
CID 11346885
1H-Benzimidazole, 2-(2-chlorophenyl)-1-[(2-chlorophenyl)methyl]-
CID 3596016
1-(4-chlorobenzyl)-2-(4-chlorophenyl)-1H-benzimidazole
CID 5194054
2-(3-Chlorophenyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 15552561
2-(3-Chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]-1H-benzimidazole
CID 25208245
2-benzyl-1-(4-chlorobenzyl)-1H-benzimidazole
CID 755507
1-(2-chlorobenzyl)-2-(1-(4-isobutylphenyl)ethyl)-1H-benzimidazole
CID 3610995
N-Methyl-N-cyclohexyl-4-(2,4-dichlorophenyl)-5-(4-chlorophenyl)-1-methylimidazole-2-carboxamide
CID 10227475

Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine?
The IUPAC name of N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine (CID 69326085) is N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine?
The canonical SMILES for N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine is CCCCN(Cc1ccc(F)cc1Cl)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine?
The InChIKey is CPQDLMDPYXFUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2FN3/c1-3-5-18-36(21-25-14-17-27(34)20-28(25)33)22-29-30(23-12-15-26(32)16-13-23)35-31(37(29)19-6-4-2)24-10-8-7-9-11-24/h7-17,20H,3-6,18-19,21-22H2,1-2H3.
What are the key properties of N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine?
N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine has a molecular weight of 538.54 g/mol, XLogP of 9.27, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 69326085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).