2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone

C16H23ClN2O — CID 94796002

IUPAC2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
SMILESCN(C)C[C@@H]1CCCN(C(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C16H23ClN2O/c1-18(2)11-13-6-5-9-19(12-13)16(20)10-14-7-3-4-8-15(14)17/h3-4,7-8,13H,5-6,9-12H2,1-2H3/t13-/m0/s1
InChIKeyDPZZXZCLUXUOLD-ZDUSSCGKSA-N
MW294.83 g/mol
LogP2.68
Rot. Bonds4

About 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone

2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone (PubChem CID 94796002) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
PubChem CID94796002
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
SMILESCN(C)C[C@@H]1CCCN(C(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C16H23ClN2O/c1-18(2)11-13-6-5-9-19(12-13)16(20)10-14-7-3-4-8-15(14)17/h3-4,7-8,13H,5-6,9-12H2,1-2H3/t13-/m0/s1
InChIKeyDPZZXZCLUXUOLD-ZDUSSCGKSA-N
XLogP2.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63396274
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 92633659
1-[3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 110246207
2-(2-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746322
2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 66567923
1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
CID 80677513
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 99903244
2-(2-chlorophenyl)-1-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 92900858
1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone (CID 94796002) is 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone is CN(C)C[C@@H]1CCCN(C(=O)Cc2ccccc2Cl)C1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
The InChIKey is DPZZXZCLUXUOLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-18(2)11-13-6-5-9-19(12-13)16(20)10-14-7-3-4-8-15(14)17/h3-4,7-8,13H,5-6,9-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone has a molecular weight of 294.83 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 94796002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).