(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide

C17H26ClN2O+ — CID 2056160

IUPAC(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O/c1-3-20(4-2)17(21)15-8-6-10-19(13-15)12-14-7-5-9-16(18)11-14/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyUPMSIIUPFDIZBD-OAHLLOKOSA-O
MW309.86 g/mol
LogP2.00
Rot. Bonds5

About (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide

(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide (PubChem CID 2056160) has the molecular formula C17H26ClN2O+ and a molecular weight of 309.86 g/mol. Its IUPAC name is (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
PubChem CID2056160
Molecular FormulaC17H26ClN2O+
Molecular Weight309.86 g/mol
Exact Mass309.17
IUPAC Name(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O/c1-3-20(4-2)17(21)15-8-6-10-19(13-15)12-14-7-5-9-16(18)11-14/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyUPMSIIUPFDIZBD-OAHLLOKOSA-O
XLogP2.00
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 6938091
(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7021368
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide
CID 7439106
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672699
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
(4R,8R)-8-[(3-chlorophenyl)methylamino]-N,N-diethyl-1-methyl-2-oxoazonane-4-carboxamide
CID 75411811
2-amino-N-[(3-chlorophenyl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 64824765
(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306029
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide (CID 2056160) is (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide is CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The InChIKey is UPMSIIUPFDIZBD-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H25ClN2O/c1-3-20(4-2)17(21)15-8-6-10-19(13-15)12-14-7-5-9-16(18)11-14/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide has a molecular weight of 309.86 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide is sourced from PubChem (CID 2056160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).