decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid

C25H40N2O6 — CID 3044649

IUPACdecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H38N2O2.C2H2O4/c1-2-3-4-5-6-7-8-12-19-27-22(26)23(24)15-17-25(18-16-23)20-21-13-10-9-11-14-21;3-1(4)2(5)6/h9-11,13-14H,2-8,12,15-20,24H2,1H3;(H,3,4)(H,5,6)
InChIKeyKDANJGLGMBYIHW-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.82
Rot. Bonds12

About decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid

decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044649) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Namedecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044649
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Namedecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H38N2O2.C2H2O4/c1-2-3-4-5-6-7-8-12-19-27-22(26)23(24)15-17-25(18-16-23)20-21-13-10-9-11-14-21;3-1(4)2(5)6/h9-11,13-14H,2-8,12,15-20,24H2,1H3;(H,3,4)(H,5,6)
InChIKeyKDANJGLGMBYIHW-UHFFFAOYSA-N
XLogP3.82
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044649) is decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is CCCCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is KDANJGLGMBYIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2.C2H2O4/c1-2-3-4-5-6-7-8-12-19-27-22(26)23(24)15-17-25(18-16-23)20-21-13-10-9-11-14-21;3-1(4)2(5)6/h9-11,13-14H,2-8,12,15-20,24H2,1H3;(H,3,4)(H,5,6).
What are the key properties of decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 464.60 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).