N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine

C31H35ClFN3 — CID 69325538

IUPACN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1c(F)cccc1Cl)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H35ClFN3/c1-3-5-20-35(22-26-27(32)18-13-19-28(26)33)23-29-30(24-14-9-7-10-15-24)34-31(36(29)21-6-4-2)25-16-11-8-12-17-25/h7-19H,3-6,20-23H2,1-2H3
InChIKeyCTMSBHZXMVYRHU-UHFFFAOYSA-N
MW504.09 g/mol
LogP8.61
Rot. Bonds12

About N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine (PubChem CID 69325538) has the molecular formula C31H35ClFN3 and a molecular weight of 504.09 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine
PubChem CID69325538
Molecular FormulaC31H35ClFN3
Molecular Weight504.09 g/mol
Exact Mass503.25
IUPAC NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1c(F)cccc1Cl)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H35ClFN3/c1-3-5-20-35(22-26-27(32)18-13-19-28(26)33)23-29-30(24-14-9-7-10-15-24)34-31(36(29)21-6-4-2)25-16-11-8-12-17-25/h7-19H,3-6,20-23H2,1-2H3
InChIKeyCTMSBHZXMVYRHU-UHFFFAOYSA-N
XLogP8.61
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.09
LogP ≤ 58.61
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-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine?
The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine (CID 69325538) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine?
The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine is CCCCN(Cc1c(F)cccc1Cl)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine?
The InChIKey is CTMSBHZXMVYRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN3/c1-3-5-20-35(22-26-27(32)18-13-19-28(26)33)23-29-30(24-14-9-7-10-15-24)34-31(36(29)21-6-4-2)25-16-11-8-12-17-25/h7-19H,3-6,20-23H2,1-2H3.
What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine?
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine has a molecular weight of 504.09 g/mol, XLogP of 8.61, 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-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 69325538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).