(3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one

C14H26N2O — CID 782376

IUPAC(3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one
SMILESCCC1CCC(N[C@H]2CCCCNC2=O)CC1
InChIInChI=1S/C14H26N2O/c1-2-11-6-8-12(9-7-11)16-13-5-3-4-10-15-14(13)17/h11-13,16H,2-10H2,1H3,(H,15,17)/t11?,12?,13-/m0/s1
InChIKeyQWTSPAWSYVHWPV-BPCQOVAHSA-N
MW238.37 g/mol
LogP2.21
Rot. Bonds3

About (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one

(3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one (PubChem CID 782376) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one
PubChem CID782376
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name(3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one
SMILESCCC1CCC(N[C@H]2CCCCNC2=O)CC1
InChIInChI=1S/C14H26N2O/c1-2-11-6-8-12(9-7-11)16-13-5-3-4-10-15-14(13)17/h11-13,16H,2-10H2,1H3,(H,15,17)/t11?,12?,13-/m0/s1
InChIKeyQWTSPAWSYVHWPV-BPCQOVAHSA-N
XLogP2.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one?
The IUPAC name of (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one (CID 782376) is (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one.
What is the SMILES notation for (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one?
The canonical SMILES for (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one is CCC1CCC(N[C@H]2CCCCNC2=O)CC1.
What is the InChIKey of (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one?
The InChIKey is QWTSPAWSYVHWPV-BPCQOVAHSA-N. The full InChI is InChI=1S/C14H26N2O/c1-2-11-6-8-12(9-7-11)16-13-5-3-4-10-15-14(13)17/h11-13,16H,2-10H2,1H3,(H,15,17)/t11?,12?,13-/m0/s1.
What are the key properties of (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one?
(3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one has a molecular weight of 238.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-ethylcyclohexyl)amino]azepan-2-one is sourced from PubChem (CID 782376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).