3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one

C17H24F2N2O2 — CID 119165018

IUPAC3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one
SMILESCC(CCc1ccc(OC(F)F)cc1)NC1CCCCNC1=O
InChIInChI=1S/C17H24F2N2O2/c1-12(21-15-4-2-3-11-20-16(15)22)5-6-13-7-9-14(10-8-13)23-17(18)19/h7-10,12,15,17,21H,2-6,11H2,1H3,(H,20,22)
InChIKeyCVOZDENNHGHBDY-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.87
Rot. Bonds7

About 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one

3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one (PubChem CID 119165018) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one.

Molecular Properties

Compound Name3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one
PubChem CID119165018
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one
SMILESCC(CCc1ccc(OC(F)F)cc1)NC1CCCCNC1=O
InChIInChI=1S/C17H24F2N2O2/c1-12(21-15-4-2-3-11-20-16(15)22)5-6-13-7-9-14(10-8-13)23-17(18)19/h7-10,12,15,17,21H,2-6,11H2,1H3,(H,20,22)
InChIKeyCVOZDENNHGHBDY-UHFFFAOYSA-N
XLogP2.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]cyclopent-3-en-1-amine
CID 115728460
3-(6-methylheptan-2-ylamino)azepan-2-one
CID 60719494
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methyloxolan-3-amine
CID 82726102
(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
CID 42563386
3-(pentan-2-ylamino)piperidin-2-one
CID 62092466
(3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one
CID 50956907
3-(hexan-2-ylamino)piperidin-2-one
CID 62094120
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
N-[4-(4-methoxyphenyl)butan-2-yl]cyclohexanamine
CID 43755987

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one?
The IUPAC name of 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one (CID 119165018) is 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one.
What is the SMILES notation for 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one?
The canonical SMILES for 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one is CC(CCc1ccc(OC(F)F)cc1)NC1CCCCNC1=O.
What is the InChIKey of 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one?
The InChIKey is CVOZDENNHGHBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-12(21-15-4-2-3-11-20-16(15)22)5-6-13-7-9-14(10-8-13)23-17(18)19/h7-10,12,15,17,21H,2-6,11H2,1H3,(H,20,22).
What are the key properties of 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one?
3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one has a molecular weight of 326.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one is sourced from PubChem (CID 119165018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).