N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine

C31H35F2N3O — CID 18438337

IUPACN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCC)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C31H35F2N3O/c1-3-5-21-36-28(23-35(20-4-2)22-24-16-18-27(19-17-24)37-31(32)33)29(25-12-8-6-9-13-25)34-30(36)26-14-10-7-11-15-26/h6-19,31H,3-5,20-23H2,1-2H3
InChIKeyUBAVBHSNJNEMKZ-UHFFFAOYSA-N
MW503.64 g/mol
LogP8.03
Rot. Bonds13

About N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine (PubChem CID 18438337) has the molecular formula C31H35F2N3O and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
PubChem CID18438337
Molecular FormulaC31H35F2N3O
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCC)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C31H35F2N3O/c1-3-5-21-36-28(23-35(20-4-2)22-24-16-18-27(19-17-24)37-31(32)33)29(25-12-8-6-9-13-25)34-30(36)26-14-10-7-11-15-26/h6-19,31H,3-5,20-23H2,1-2H3
InChIKeyUBAVBHSNJNEMKZ-UHFFFAOYSA-N
XLogP8.03
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine (CID 18438337) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCC)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is UBAVBHSNJNEMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O/c1-3-5-21-36-28(23-35(20-4-2)22-24-16-18-27(19-17-24)37-31(32)33)29(25-12-8-6-9-13-25)34-30(36)26-14-10-7-11-15-26/h6-19,31H,3-5,20-23H2,1-2H3.
What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 503.64 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 18438337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).