4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile

C17H23N3O — CID 18642332

IUPAC4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile
SMILESCN[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC(C)CC1
InChIInChI=1S/C17H23N3O/c1-13-7-9-20(10-8-13)17(21)16(19-2)11-14-3-5-15(12-18)6-4-14/h3-6,13,16,19H,7-11H2,1-2H3/t16-/m0/s1
InChIKeyLOOZFVXSGZLEPJ-INIZCTEOSA-N
MW285.39 g/mol
LogP1.95
Rot. Bonds4

About 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile

4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile (PubChem CID 18642332) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile
PubChem CID18642332
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile
SMILESCN[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC(C)CC1
InChIInChI=1S/C17H23N3O/c1-13-7-9-20(10-8-13)17(21)16(19-2)11-14-3-5-15(12-18)6-4-14/h3-6,13,16,19H,7-11H2,1-2H3/t16-/m0/s1
InChIKeyLOOZFVXSGZLEPJ-INIZCTEOSA-N
XLogP1.95
TPSA56.13 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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
CID 43747785
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
CID 19703184
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24540042
tert-butyl N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 70477800
(3R)-3-amino-N-[(2R)-3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 57226964
3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
CID 66996980
2-[(4-cyanophenyl)methylsulfanyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 55740120
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile (CID 18642332) is 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile is CN[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC(C)CC1.
What is the InChIKey of 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile?
The InChIKey is LOOZFVXSGZLEPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-7-9-20(10-8-13)17(21)16(19-2)11-14-3-5-15(12-18)6-4-14/h3-6,13,16,19H,7-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile?
4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile is sourced from PubChem (CID 18642332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).