(3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide

C17H26ClN3O2 — CID 96997784

IUPAC(3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCN(C)[C@@H](CNC(=O)N1CCC[C@@H](CO)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O2/c1-20(2)16(14-5-7-15(18)8-6-14)10-19-17(23)21-9-3-4-13(11-21)12-22/h5-8,13,16,22H,3-4,9-12H2,1-2H3,(H,19,23)/t13-,16+/m1/s1
InChIKeyRKKOUOFGGCNLIN-CJNGLKHVSA-N
MW339.87 g/mol
LogP2.36
Rot. Bonds5

About (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide

(3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 96997784) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID96997784
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name(3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCN(C)[C@@H](CNC(=O)N1CCC[C@@H](CO)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O2/c1-20(2)16(14-5-7-15(18)8-6-14)10-19-17(23)21-9-3-4-13(11-21)12-22/h5-8,13,16,22H,3-4,9-12H2,1-2H3,(H,19,23)/t13-,16+/m1/s1
InChIKeyRKKOUOFGGCNLIN-CJNGLKHVSA-N
XLogP2.36
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443868
N-(2,2-diphenylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110895013
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
(3S)-3-(hydroxymethyl)-N-[(2S)-2-(N-methylanilino)propyl]piperidine-1-carboxamide
CID 96545860
N-[2-(4-chlorophenoxy)propyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111509002
(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide
CID 99832587
(3S)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95969197
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 124878292
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
N-[1-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110901455
3-(hydroxymethyl)-N-(2-methyl-3-piperidin-1-ylpropyl)piperidine-1-carboxamide
CID 110900914
1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one
CID 110633160

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide (CID 96997784) is (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide is CN(C)[C@@H](CNC(=O)N1CCC[C@@H](CO)C1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is RKKOUOFGGCNLIN-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-20(2)16(14-5-7-15(18)8-6-14)10-19-17(23)21-9-3-4-13(11-21)12-22/h5-8,13,16,22H,3-4,9-12H2,1-2H3,(H,19,23)/t13-,16+/m1/s1.
What are the key properties of (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
(3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 339.87 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 96997784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).