[1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid

C20H28N2O5 — CID 24747461

IUPAC[1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
SMILESCc1ccc(CN2CCCC(C(=O)N3CCCC3)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O.C2H2O4/c1-15-6-8-16(9-7-15)13-19-10-4-5-17(14-19)18(21)20-11-2-3-12-20;3-1(4)2(5)6/h6-9,17H,2-5,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyPHVZSEVOAIXFGV-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.99
Rot. Bonds3

About [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid

[1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid (PubChem CID 24747461) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
PubChem CID24747461
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name[1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
SMILESCc1ccc(CN2CCCC(C(=O)N3CCCC3)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O.C2H2O4/c1-15-6-8-16(9-7-15)13-19-10-4-5-17(14-19)18(21)20-11-2-3-12-20;3-1(4)2(5)6/h6-9,17H,2-5,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyPHVZSEVOAIXFGV-UHFFFAOYSA-N
XLogP1.99
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.99
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-{[1-(3-Phenylpropyl)-3-piperidinyl]carbonyl}azepane oxalate
CID 2930873
1-(2-Fluorobenzyl)-3-(1-pyrrolidinylcarbonyl)piperidine oxalate
CID 2933676
1-benzyl-N,N-diethyl-3-piperidinecarboxamide
CID 2838082
N-benzyl-1-(3-cyclohexen-1-ylmethyl)-N-ethyl-4-piperidinecarboxamide oxalate
CID 2903453
N-benzyl-1-(3-methylbutanoyl)-N-(2-phenylethyl)-4-piperidinamine oxalate
CID 2912084
3-(1-Piperidinylcarbonyl)-1-[2-(trifluoromethyl)benzyl]piperidine oxalate
CID 2932263
1-((E)-2-Methyl-3-phenyl-allyl)-piperidine-4-carboxylic acid butyl-methyl-amide
CID 6398934
(1-(4-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747462
4-(3,5-Dimethylpiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 24981746
1-(4-Fluoro-benzyl)-piperidine-4-carboxylic acid benzyl-methyl-amide
CID 651305
1-[4-[(4-Ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 2880075
1-Benzyl-3-(1-piperidinylcarbonyl)piperidine oxalate
CID 2931873

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid (CID 24747461) is [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid is Cc1ccc(CN2CCCC(C(=O)N3CCCC3)C2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid?
The InChIKey is PHVZSEVOAIXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C2H2O4/c1-15-6-8-16(9-7-15)13-19-10-4-5-17(14-19)18(21)20-11-2-3-12-20;3-1(4)2(5)6/h6-9,17H,2-5,10-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid?
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid has a molecular weight of 376.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 24747461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).