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

C14H19ClN2O — CID 81354601

IUPAC3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
SMILESC[C@H](NC1CCCCNC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O/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
InChIKeyFICTVZPFUOROLF-NKUHCKNESA-N
MW266.77 g/mol
LogP2.66
Rot. Bonds3

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

3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one (PubChem CID 81354601) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
PubChem CID81354601
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
SMILESC[C@H](NC1CCCCNC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O/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
InChIKeyFICTVZPFUOROLF-NKUHCKNESA-N
XLogP2.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one?
The IUPAC name of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one (CID 81354601) is 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one.
What is the SMILES notation for 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one?
The canonical SMILES for 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one is C[C@H](NC1CCCCNC1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one?
The InChIKey is FICTVZPFUOROLF-NKUHCKNESA-N. The full InChI is InChI=1S/C14H19ClN2O/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-chlorophenyl)ethyl]amino]azepan-2-one?
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one has a molecular weight of 266.77 g/mol, XLogP of 2.66, 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-chlorophenyl)ethyl]amino]azepan-2-one is sourced from PubChem (CID 81354601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).