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

C17H26BrClN2O — CID 171384737

IUPAC1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide
SMILESCCN(CC)C(=O)C1CCC[NH+](Cc2cccc(Cl)c2)C1.[Br-]
InChIInChI=1S/C17H25ClN2O.BrH/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;1H
InChIKeyULAOWOYDCZMTBF-UHFFFAOYSA-N
MW389.77 g/mol
LogP-0.99
Rot. Bonds5

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

1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide (PubChem CID 171384737) has the molecular formula C17H26BrClN2O and a molecular weight of 389.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide
PubChem CID171384737
Molecular FormulaC17H26BrClN2O
Molecular Weight389.77 g/mol
Exact Mass388.09
IUPAC Name1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide
SMILESCCN(CC)C(=O)C1CCC[NH+](Cc2cccc(Cl)c2)C1.[Br-]
InChIInChI=1S/C17H25ClN2O.BrH/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;1H
InChIKeyULAOWOYDCZMTBF-UHFFFAOYSA-N
XLogP-0.99
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Uamc00039
CID 11232124
2-(S)-Amino-4-(2-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11232123
N-[(2-chlorophenyl)methyl]pentanamide
CID 2218154
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 42615253
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(2S,4S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1-yl)pentan-1-one
CID 16046127
1-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742520
1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 773315
N-(4-chlorobenzyl)-2-ethylbutanamide
CID 882084
1-N-benzyl-3-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 3222825
2-[(3-chlorophenyl)methyl-methylamino]-N-(cyclohexylmethyl)propanamide
CID 4883960

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide (CID 171384737) is 1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide is CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(Cl)c2)C1.[Br-].
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide?
The InChIKey is ULAOWOYDCZMTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O.BrH/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;1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide?
1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide has a molecular weight of 389.77 g/mol, XLogP of -0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 171384737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).