N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine

C23H35F2N3O — CID 58817996

IUPACN-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine
SMILESCCCCN(Cc1c(C)nc(C)n1CCCC)C(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H35F2N3O/c1-6-8-14-27(16-22-17(3)26-19(5)28(22)15-9-7-2)18(4)20-10-12-21(13-11-20)29-23(24)25/h10-13,18,23H,6-9,14-16H2,1-5H3
InChIKeyGHYINJZRHCVFBP-UHFFFAOYSA-N
MW407.55 g/mol
LogP6.26
Rot. Bonds12

About N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine

N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine (PubChem CID 58817996) has the molecular formula C23H35F2N3O and a molecular weight of 407.55 g/mol. Its IUPAC name is N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine
PubChem CID58817996
Molecular FormulaC23H35F2N3O
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC NameN-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine
SMILESCCCCN(Cc1c(C)nc(C)n1CCCC)C(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H35F2N3O/c1-6-8-14-27(16-22-17(3)26-19(5)28(22)15-9-7-2)18(4)20-10-12-21(13-11-20)29-23(24)25/h10-13,18,23H,6-9,14-16H2,1-5H3
InChIKeyGHYINJZRHCVFBP-UHFFFAOYSA-N
XLogP6.26
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.26
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-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine?
The IUPAC name of N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine (CID 58817996) is N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine.
What is the SMILES notation for N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine?
The canonical SMILES for N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine is CCCCN(Cc1c(C)nc(C)n1CCCC)C(C)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine?
The InChIKey is GHYINJZRHCVFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F2N3O/c1-6-8-14-27(16-22-17(3)26-19(5)28(22)15-9-7-2)18(4)20-10-12-21(13-11-20)29-23(24)25/h10-13,18,23H,6-9,14-16H2,1-5H3.
What are the key properties of N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine?
N-[(3-butyl-2,5-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine has a molecular weight of 407.55 g/mol, XLogP of 6.26, 12 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-dimethylimidazol-4-yl)methyl]-N-[1-[4-(difluoromethoxy)phenyl]ethyl]butan-1-amine is sourced from PubChem (CID 58817996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).