3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile

C17H23N3O — CID 59059815

IUPAC3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile
SMILESCCC1CCN(C(=O)[C@@H](N)Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H23N3O/c1-2-13-6-8-20(9-7-13)17(21)16(19)11-14-4-3-5-15(10-14)12-18/h3-5,10,13,16H,2,6-9,11,19H2,1H3/t16-/m0/s1
InChIKeyBLRLOKILBRZRMV-INIZCTEOSA-N
MW285.39 g/mol
LogP2.08
Rot. Bonds4

About 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile

3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile (PubChem CID 59059815) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile
PubChem CID59059815
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile
SMILESCCC1CCN(C(=O)[C@@H](N)Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H23N3O/c1-2-13-6-8-20(9-7-13)17(21)16(19)11-14-4-3-5-15(10-14)12-18/h3-5,10,13,16H,2,6-9,11,19H2,1H3/t16-/m0/s1
InChIKeyBLRLOKILBRZRMV-INIZCTEOSA-N
XLogP2.08
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
CID 78992748
3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
CID 66996980
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
(2R)-2-amino-1-(4-ethylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905212
1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonitrile
CID 57253914
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
(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
4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
CID 19703184
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
[(1R)-1-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)ethyl]boronic acid
CID 5289192

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile?
The IUPAC name of 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile (CID 59059815) is 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile.
What is the SMILES notation for 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile?
The canonical SMILES for 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile is CCC1CCN(C(=O)[C@@H](N)Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile?
The InChIKey is BLRLOKILBRZRMV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3O/c1-2-13-6-8-20(9-7-13)17(21)16(19)11-14-4-3-5-15(10-14)12-18/h3-5,10,13,16H,2,6-9,11,19H2,1H3/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile?
3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile is sourced from PubChem (CID 59059815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).