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

C25H30ClF2N3O — CID 142815143

IUPACN-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCC)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C25H30ClF2N3O/c1-3-5-16-31-22(23(26)29-24(31)20-9-7-6-8-10-20)18-30(15-4-2)17-19-11-13-21(14-12-19)32-25(27)28/h6-14,25H,3-5,15-18H2,1-2H3
InChIKeyJASJRJQMYDAFTG-UHFFFAOYSA-N
MW461.98 g/mol
LogP7.02
Rot. Bonds12

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

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine (PubChem CID 142815143) has the molecular formula C25H30ClF2N3O and a molecular weight of 461.98 g/mol. Its IUPAC name is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
PubChem CID142815143
Molecular FormulaC25H30ClF2N3O
Molecular Weight461.98 g/mol
Exact Mass461.20
IUPAC NameN-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCC)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C25H30ClF2N3O/c1-3-5-16-31-22(23(26)29-24(31)20-9-7-6-8-10-20)18-30(15-4-2)17-19-11-13-21(14-12-19)32-25(27)28/h6-14,25H,3-5,15-18H2,1-2H3
InChIKeyJASJRJQMYDAFTG-UHFFFAOYSA-N
XLogP7.02
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine (CID 142815143) is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCC)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is JASJRJQMYDAFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N3O/c1-3-5-16-31-22(23(26)29-24(31)20-9-7-6-8-10-20)18-30(15-4-2)17-19-11-13-21(14-12-19)32-25(27)28/h6-14,25H,3-5,15-18H2,1-2H3.
What are the key properties of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 461.98 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 142815143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).