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

C21H30N2O5 — CID 24747358

IUPAC[1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O.C2H2O4/c1-16-7-5-8-17(13-16)14-20-10-6-9-18(15-20)19(22)21-11-3-2-4-12-21;3-1(4)2(5)6/h5,7-8,13,18H,2-4,6,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyHDGWSSALZSXGDS-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.38
Rot. Bonds3

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

[1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 24747358) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID24747358
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O.C2H2O4/c1-16-7-5-8-17(13-16)14-20-10-6-9-18(15-20)19(22)21-11-3-2-4-12-21;3-1(4)2(5)6/h5,7-8,13,18H,2-4,6,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyHDGWSSALZSXGDS-UHFFFAOYSA-N
XLogP2.38
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.38
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-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (CID 24747358) is [1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is Cc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is HDGWSSALZSXGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O.C2H2O4/c1-16-7-5-8-17(13-16)14-20-10-6-9-18(15-20)19(22)21-11-3-2-4-12-21;3-1(4)2(5)6/h5,7-8,13,18H,2-4,6,9-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 390.48 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 24747358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).