N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine

C31H36ClN3 — CID 69325801

IUPACN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1cccc(Cl)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H36ClN3/c1-3-5-20-34(23-25-14-13-19-28(32)22-25)24-29-30(26-15-9-7-10-16-26)33-31(35(29)21-6-4-2)27-17-11-8-12-18-27/h7-19,22H,3-6,20-21,23-24H2,1-2H3
InChIKeyNRANBZQZMRKENG-UHFFFAOYSA-N
MW486.10 g/mol
LogP8.47
Rot. Bonds12

About N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine (PubChem CID 69325801) has the molecular formula C31H36ClN3 and a molecular weight of 486.10 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine
PubChem CID69325801
Molecular FormulaC31H36ClN3
Molecular Weight486.10 g/mol
Exact Mass485.26
IUPAC NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1cccc(Cl)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H36ClN3/c1-3-5-20-34(23-25-14-13-19-28(32)22-25)24-29-30(26-15-9-7-10-16-26)33-31(35(29)21-6-4-2)27-17-11-8-12-18-27/h7-19,22H,3-6,20-21,23-24H2,1-2H3
InChIKeyNRANBZQZMRKENG-UHFFFAOYSA-N
XLogP8.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.10
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine?
The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine (CID 69325801) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine?
The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine is CCCCN(Cc1cccc(Cl)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine?
The InChIKey is NRANBZQZMRKENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3/c1-3-5-20-34(23-25-14-13-19-28(32)22-25)24-29-30(26-15-9-7-10-16-26)33-31(35(29)21-6-4-2)27-17-11-8-12-18-27/h7-19,22H,3-6,20-21,23-24H2,1-2H3.
What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine?
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine has a molecular weight of 486.10 g/mol, XLogP of 8.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 69325801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).