2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone

C16H22Cl2N2O — CID 14810952

IUPAC2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone
SMILESCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2O/c1-19(2)11-13-5-3-4-8-20(13)16(21)10-12-6-7-14(17)15(18)9-12/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyPROCBUWEYFCOPD-ZDUSSCGKSA-N
MW329.27 g/mol
LogP3.48
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone (PubChem CID 14810952) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone
PubChem CID14810952
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone
SMILESCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2O/c1-19(2)11-13-5-3-4-8-20(13)16(21)10-12-6-7-14(17)15(18)9-12/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyPROCBUWEYFCOPD-ZDUSSCGKSA-N
XLogP3.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone (CID 14810952) is 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone is CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
The InChIKey is PROCBUWEYFCOPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-19(2)11-13-5-3-4-8-20(13)16(21)10-12-6-7-14(17)15(18)9-12/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone has a molecular weight of 329.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 14810952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).