(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile

C17H23N3O — CID 99974497

IUPAC(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile
SMILESCN(C)c1ccc(CC(=O)N2CCC[C@@](C)(C#N)C2)cc1
InChIInChI=1S/C17H23N3O/c1-17(12-18)9-4-10-20(13-17)16(21)11-14-5-7-15(8-6-14)19(2)3/h5-8H,4,9-11,13H2,1-3H3/t17-/m0/s1
InChIKeyLGBPRENGRBTBGF-KRWDZBQOSA-N
MW285.39 g/mol
LogP2.45
Rot. Bonds3

About (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile

(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile (PubChem CID 99974497) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile
PubChem CID99974497
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile
SMILESCN(C)c1ccc(CC(=O)N2CCC[C@@](C)(C#N)C2)cc1
InChIInChI=1S/C17H23N3O/c1-17(12-18)9-4-10-20(13-17)16(21)11-14-5-7-15(8-6-14)19(2)3/h5-8H,4,9-11,13H2,1-3H3/t17-/m0/s1
InChIKeyLGBPRENGRBTBGF-KRWDZBQOSA-N
XLogP2.45
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 95895025
2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
CID 97148077
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
(6R)-2-(cyclopropylmethyl)-8-[2-[4-(dimethylamino)phenyl]acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97156784
3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
CID 131922462
2-(4-aminophenyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734675
(5R)-7-(cyclopropylmethyl)-2-[2-[4-(dimethylamino)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97120619
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487
N-methyl-N-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]acetamide
CID 110674829
N-methyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methanesulfonamide
CID 100787204
(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
CID 99934268

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile?
The IUPAC name of (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile (CID 99974497) is (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile?
The canonical SMILES for (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile is CN(C)c1ccc(CC(=O)N2CCC[C@@](C)(C#N)C2)cc1.
What is the InChIKey of (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile?
The InChIKey is LGBPRENGRBTBGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(12-18)9-4-10-20(13-17)16(21)11-14-5-7-15(8-6-14)19(2)3/h5-8H,4,9-11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile?
(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 99974497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).