(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one

C17H26N2O — CID 78992748

IUPAC(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
SMILESCCC1CCCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O/c1-2-14-9-6-11-19(12-10-14)17(20)16(18)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13,18H2,1H3/t14?,16-/m0/s1
InChIKeyMBJTWVFWYOOIDN-WMCAAGNKSA-N
MW274.41 g/mol
LogP2.60
Rot. Bonds4

About (2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one

(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one (PubChem CID 78992748) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
PubChem CID78992748
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
SMILESCCC1CCCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O/c1-2-14-9-6-11-19(12-10-14)17(20)16(18)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13,18H2,1H3/t14?,16-/m0/s1
InChIKeyMBJTWVFWYOOIDN-WMCAAGNKSA-N
XLogP2.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

(2R)-2-amino-1-(4-ethylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905212
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
2-[1-(2-amino-3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 60962563
2-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119276181
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile
CID 59059815
2-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119843113
(2S)-2-amino-3-phenyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 119842941
(2R)-2-amino-1-[(3S)-3-methoxypiperidin-1-yl]-3-phenylpropan-1-one
CID 124590633
4-amino-5-(4-ethylazepan-1-yl)-5-oxopentanoic acid
CID 64890724
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one (CID 78992748) is (2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one is CCC1CCCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one?
The InChIKey is MBJTWVFWYOOIDN-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H26N2O/c1-2-14-9-6-11-19(12-10-14)17(20)16(18)13-15-7-4-3-5-8-15/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-(4-ethylazepan-1-yl)-3-phenylpropan-1-one?
(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 78992748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).