3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one

C14H19BrN2O — CID 81360127

IUPAC3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
SMILESC[C@H](NC1CCCCNC1=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O/c1-10(11-5-7-12(15)8-6-11)17-13-4-2-3-9-16-14(13)18/h5-8,10,13,17H,2-4,9H2,1H3,(H,16,18)/t10-,13?/m0/s1
InChIKeyWPCRWUYREVXVRJ-NKUHCKNESA-N
MW311.22 g/mol
LogP2.77
Rot. Bonds3

About 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one

3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one (PubChem CID 81360127) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
PubChem CID81360127
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
SMILESC[C@H](NC1CCCCNC1=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O/c1-10(11-5-7-12(15)8-6-11)17-13-4-2-3-9-16-14(13)18/h5-8,10,13,17H,2-4,9H2,1H3,(H,16,18)/t10-,13?/m0/s1
InChIKeyWPCRWUYREVXVRJ-NKUHCKNESA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
CID 81354601
3-(1-pyridin-4-ylethylamino)piperidin-2-one
CID 62094103
3-[1-(3,4-dichlorophenyl)ethylamino]azepan-2-one
CID 43234796
3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one
CID 82774186
3-[1-(4-methylsulfanylphenyl)ethylamino]piperidin-2-one
CID 62094294
3-[1-(4-methoxyphenyl)ethylamino]piperidin-2-one
CID 62092478
3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one
CID 82888994
[4-[1-[(2-oxopiperidin-3-yl)amino]ethyl]phenyl]urea
CID 62093224
3-(1-naphthalen-2-ylethylamino)piperidin-2-one
CID 62092100
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]piperidin-2-one
CID 62093203
3-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]piperidin-2-one
CID 62093204

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one?
The IUPAC name of 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one (CID 81360127) is 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one.
What is the SMILES notation for 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one?
The canonical SMILES for 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one is C[C@H](NC1CCCCNC1=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one?
The InChIKey is WPCRWUYREVXVRJ-NKUHCKNESA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10(11-5-7-12(15)8-6-11)17-13-4-2-3-9-16-14(13)18/h5-8,10,13,17H,2-4,9H2,1H3,(H,16,18)/t10-,13?/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one?
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one has a molecular weight of 311.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one is sourced from PubChem (CID 81360127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).