(3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide

C17H25Cl2N2O+ — CID 6938091

IUPAC(3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C17H24Cl2N2O/c1-3-21(4-2)17(22)13-7-6-10-20(11-13)12-14-15(18)8-5-9-16(14)19/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyQTCXPIHNELNGIN-CYBMUJFWSA-O
MW344.31 g/mol
LogP2.66
Rot. Bonds5

About (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide

(3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide (PubChem CID 6938091) has the molecular formula C17H25Cl2N2O+ and a molecular weight of 344.31 g/mol. Its IUPAC name is (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
PubChem CID6938091
Molecular FormulaC17H25Cl2N2O+
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name(3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C17H24Cl2N2O/c1-3-21(4-2)17(22)13-7-6-10-20(11-13)12-14-15(18)8-5-9-16(14)19/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyQTCXPIHNELNGIN-CYBMUJFWSA-O
XLogP2.66
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 2056160
(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide
CID 7439106
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 756890
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
N-benzyl-1-[(2-chlorophenyl)methyl]-N-ethylpiperidin-1-ium-4-carboxamide
CID 7334890
(3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
CID 8545889
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide
CID 3072460
1-[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 58502065
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
(3S)-1-[(2,4-dichlorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 762813

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide (CID 6938091) is (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide is CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The InChIKey is QTCXPIHNELNGIN-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H24Cl2N2O/c1-3-21(4-2)17(22)13-7-6-10-20(11-13)12-14-15(18)8-5-9-16(14)19/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
(3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide has a molecular weight of 344.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide is sourced from PubChem (CID 6938091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).