[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

C20H27ClN2O5 — CID 24761135

IUPAC[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25ClN2O.C2H2O4/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21;3-1(4)2(5)6/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyIUCPCKJLTFURHH-UHFFFAOYSA-N
MW410.90 g/mol
LogP2.72
Rot. Bonds3

About [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 24761135) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID24761135
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Name[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25ClN2O.C2H2O4/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21;3-1(4)2(5)6/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyIUCPCKJLTFURHH-UHFFFAOYSA-N
XLogP2.72
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.72
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-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 2880185
1-[(3-chlorophenyl)methyl]-N-methyl-N-(phenylmethyl)-3-piperidinecarboxamide
CID 3500831
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-3-carboxamide;oxalic acid
CID 9551041
N-benzyl-1-[(3-chlorophenyl)methyl]-N-methylpiperidine-3-carboxamide;oxalic acid
CID 16193085
1-(2-Chlorobenzyl)-4-(phenylacetyl)piperazine
CID 17366421
1-[4-(3-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 17385010
(3-Chloro-phenyl)-(4-cyclohexyl-piperazin-1-yl)-methanone
CID 23724454
(1-(4-Chlorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747354
(1-(4-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747462
5-[4-[(3-Chlorophenyl)methyl]piperazine-1-carbonyl]-1-cyclopentylpiperidin-2-one
CID 24791192
1-(4-Chlorobenzyl)-5-[(4-methyl-1-piperidinyl)carbonyl]-2-piperidinone
CID 24817781
1-[(3-chlorophenyl)methyl]-N,N-diethyl-3-piperidinecarboxamide
CID 2838441

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (CID 24761135) is [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is O=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is IUCPCKJLTFURHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O.C2H2O4/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21;3-1(4)2(5)6/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2;(H,3,4)(H,5,6).
What are the key properties of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 410.90 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 24761135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).