(3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid

C23H34N2O5 — CID 647647

IUPAC(3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid
SMILESCC1CCCN(C(=O)C2CCN(CCCc3ccccc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O.C2H2O4/c1-18-7-5-14-23(17-18)21(24)20-11-15-22(16-12-20)13-6-10-19-8-3-2-4-9-19;3-1(4)2(5)6/h2-4,8-9,18,20H,5-7,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyZLEBRQVLFGTZRB-UHFFFAOYSA-N
MW418.53 g/mol
LogP2.75
Rot. Bonds5

About (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid

(3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid (PubChem CID 647647) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid
PubChem CID647647
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name(3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid
SMILESCC1CCCN(C(=O)C2CCN(CCCc3ccccc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O.C2H2O4/c1-18-7-5-14-23(17-18)21(24)20-11-15-22(16-12-20)13-6-10-19-8-3-2-4-9-19;3-1(4)2(5)6/h2-4,8-9,18,20H,5-7,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyZLEBRQVLFGTZRB-UHFFFAOYSA-N
XLogP2.75
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;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 (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid (CID 647647) is (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid is CC1CCCN(C(=O)C2CCN(CCCc3ccccc3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid?
The InChIKey is ZLEBRQVLFGTZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O.C2H2O4/c1-18-7-5-14-23(17-18)21(24)20-11-15-22(16-12-20)13-6-10-19-8-3-2-4-9-19;3-1(4)2(5)6/h2-4,8-9,18,20H,5-7,10-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid?
(3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid has a molecular weight of 418.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 647647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).