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

C22H32N2O5 — CID 2931902

IUPAC[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCCc1ccc(CN2CCCC(C(=O)N3CCCCC3)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O.C2H2O4/c1-2-17-8-10-18(11-9-17)15-21-12-6-7-19(16-21)20(23)22-13-4-3-5-14-22;3-1(4)2(5)6/h8-11,19H,2-7,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyPTBPKSIACPUUBR-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.63
Rot. Bonds4

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

[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 2931902) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is [1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID2931902
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCCc1ccc(CN2CCCC(C(=O)N3CCCCC3)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O.C2H2O4/c1-2-17-8-10-18(11-9-17)15-21-12-6-7-19(16-21)20(23)22-13-4-3-5-14-22;3-1(4)2(5)6/h8-11,19H,2-7,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyPTBPKSIACPUUBR-UHFFFAOYSA-N
XLogP2.63
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (CID 2931902) is [1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is CCc1ccc(CN2CCCC(C(=O)N3CCCCC3)C2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is PTBPKSIACPUUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O.C2H2O4/c1-2-17-8-10-18(11-9-17)15-21-12-6-7-19(16-21)20(23)22-13-4-3-5-14-22;3-1(4)2(5)6/h8-11,19H,2-7,12-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 404.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 2931902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).