(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one

C17H26N2O — CID 104983954

IUPAC(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
SMILESCCC1CCCN(C(=O)[C@@H](N)CCc2ccccc2)C1
InChIInChI=1S/C17H26N2O/c1-2-14-9-6-12-19(13-14)17(20)16(18)11-10-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13,18H2,1H3/t14?,16-/m0/s1
InChIKeyMAUQJYGDJFPPGR-WMCAAGNKSA-N
MW274.41 g/mol
LogP2.60
Rot. Bonds5

About (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one

(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one (PubChem CID 104983954) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
PubChem CID104983954
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
SMILESCCC1CCCN(C(=O)[C@@H](N)CCc2ccccc2)C1
InChIInChI=1S/C17H26N2O/c1-2-14-9-6-12-19(13-14)17(20)16(18)11-10-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13,18H2,1H3/t14?,16-/m0/s1
InChIKeyMAUQJYGDJFPPGR-WMCAAGNKSA-N
XLogP2.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one (CID 104983954) is (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one is CCC1CCCN(C(=O)[C@@H](N)CCc2ccccc2)C1.
What is the InChIKey of (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one?
The InChIKey is MAUQJYGDJFPPGR-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H26N2O/c1-2-14-9-6-12-19(13-14)17(20)16(18)11-10-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13,18H2,1H3/t14?,16-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one?
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 104983954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).