1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid

C27H36N2O5 — CID 2912084

IUPAC1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
SMILESCC(C)CC(=O)N1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H34N2O.C2H2O4/c1-21(2)19-25(28)26-17-14-24(15-18-26)27(20-23-11-7-4-8-12-23)16-13-22-9-5-3-6-10-22;3-1(4)2(5)6/h3-12,21,24H,13-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKDMLWPDHOVUEOT-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.92
Rot. Bonds8

About 1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid

1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid (PubChem CID 2912084) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
PubChem CID2912084
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
SMILESCC(C)CC(=O)N1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H34N2O.C2H2O4/c1-21(2)19-25(28)26-17-14-24(15-18-26)27(20-23-11-7-4-8-12-23)16-13-22-9-5-3-6-10-22;3-1(4)2(5)6/h3-12,21,24H,13-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKDMLWPDHOVUEOT-UHFFFAOYSA-N
XLogP3.92
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.92
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-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid?
The IUPAC name of 1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid (CID 2912084) is 1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid.
What is the SMILES notation for 1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid?
The canonical SMILES for 1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid is CC(C)CC(=O)N1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid?
The InChIKey is KDMLWPDHOVUEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O.C2H2O4/c1-21(2)19-25(28)26-17-14-24(15-18-26)27(20-23-11-7-4-8-12-23)16-13-22-9-5-3-6-10-22;3-1(4)2(5)6/h3-12,21,24H,13-20H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid?
1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid has a molecular weight of 468.59 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylbutan-1-one;oxalic acid is sourced from PubChem (CID 2912084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).