1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid

C19H27BrN2O5 — CID 654738

IUPAC1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
SMILESCCN(CC)C(=O)C1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H25BrN2O.C2H2O4/c1-3-20(4-2)17(21)15-9-11-19(12-10-15)13-14-5-7-16(18)8-6-14;3-1(4)2(5)6/h5-8,15H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKJJSIVZVWACPAE-UHFFFAOYSA-N
MW443.34 g/mol
LogP2.69
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid

1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid (PubChem CID 654738) has the molecular formula C19H27BrN2O5 and a molecular weight of 443.34 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
PubChem CID654738
Molecular FormulaC19H27BrN2O5
Molecular Weight443.34 g/mol
Exact Mass442.11
IUPAC Name1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
SMILESCCN(CC)C(=O)C1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H25BrN2O.C2H2O4/c1-3-20(4-2)17(21)15-9-11-19(12-10-15)13-14-5-7-16(18)8-6-14;3-1(4)2(5)6/h5-8,15H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKJJSIVZVWACPAE-UHFFFAOYSA-N
XLogP2.69
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Bromobenzyl)piperazin-1-yl]-3-methylbutan-1-one
CID 773311
N-benzyl-1-(3-cyclohexen-1-ylmethyl)-N-ethyl-4-piperidinecarboxamide oxalate
CID 2903453
1-((E)-2-Methyl-3-phenyl-allyl)-piperidine-4-carboxylic acid butyl-methyl-amide
CID 6398934
1-(4-Fluoro-benzyl)-piperidine-4-carboxylic acid benzyl-methyl-amide
CID 651305
(1-(2-Bromobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 662077
N-benzyl-N-ethyl-1-(2-methyl-3-phenyl-2-propen-1-yl)-4-piperidinecarboxamide oxalate
CID 5731006
1-[4-(3-Bromo-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 16187038
1-(4-Bromobenzyl)-3-(piperidin-1-ylcarbonyl)piperidine
CID 24761425
1-(4-bromobenzyl)-N,N-diethylpiperidine-4-carboxamide
CID 654739
Cambridge id 5264784
CID 2838299
(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid
CID 54608918
N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69278324

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid (CID 654738) is 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid is CCN(CC)C(=O)C1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid?
The InChIKey is KJJSIVZVWACPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O.C2H2O4/c1-3-20(4-2)17(21)15-9-11-19(12-10-15)13-14-5-7-16(18)8-6-14;3-1(4)2(5)6/h5-8,15H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid?
1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid has a molecular weight of 443.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 654738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).