[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid

C21H34N2O5 — CID 655245

IUPAC[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCC1CCCN(C(=O)C2CCN(CC3CC=CCC3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H32N2O.C2H2O4/c1-16-6-5-11-21(14-16)19(22)18-9-12-20(13-10-18)15-17-7-3-2-4-8-17;3-1(4)2(5)6/h2-3,16-18H,4-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyRNSMQMLIADRCMY-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.47
Rot. Bonds3

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

[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid (PubChem CID 655245) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
PubChem CID655245
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCC1CCCN(C(=O)C2CCN(CC3CC=CCC3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H32N2O.C2H2O4/c1-16-6-5-11-21(14-16)19(22)18-9-12-20(13-10-18)15-17-7-3-2-4-8-17;3-1(4)2(5)6/h2-3,16-18H,4-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyRNSMQMLIADRCMY-UHFFFAOYSA-N
XLogP2.47
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-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 [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
The IUPAC name of [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid (CID 655245) is [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid.
What is the SMILES notation for [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
The canonical SMILES for [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid is CC1CCCN(C(=O)C2CCN(CC3CC=CCC3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
The InChIKey is RNSMQMLIADRCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O.C2H2O4/c1-16-6-5-11-21(14-16)19(22)18-9-12-20(13-10-18)15-17-7-3-2-4-8-17;3-1(4)2(5)6/h2-3,16-18H,4-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid has a molecular weight of 394.51 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 655245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).