3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride

C23H29ClN2O2 — CID 12782340

IUPAC3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride
SMILESCC(=O)CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
InChIInChI=1S/C23H28N2O2.ClH/c1-19(26)18-23(27)25(21-10-6-3-7-11-21)22-13-16-24(17-14-22)15-12-20-8-4-2-5-9-20;/h2-11,22H,12-18H2,1H3;1H
InChIKeyKJIDGTYOUOGNFM-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.13
Rot. Bonds7

About 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride

3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride (PubChem CID 12782340) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride
PubChem CID12782340
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride
SMILESCC(=O)CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
InChIInChI=1S/C23H28N2O2.ClH/c1-19(26)18-23(27)25(21-10-6-3-7-11-21)22-13-16-24(17-14-22)15-12-20-8-4-2-5-9-20;/h2-11,22H,12-18H2,1H3;1H
InChIKeyKJIDGTYOUOGNFM-UHFFFAOYSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride?
The IUPAC name of 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride (CID 12782340) is 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride.
What is the SMILES notation for 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride?
The canonical SMILES for 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride is CC(=O)CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl.
What is the InChIKey of 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride?
The InChIKey is KJIDGTYOUOGNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.ClH/c1-19(26)18-23(27)25(21-10-6-3-7-11-21)22-13-16-24(17-14-22)15-12-20-8-4-2-5-9-20;/h2-11,22H,12-18H2,1H3;1H.
What are the key properties of 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride?
3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;hydrochloride is sourced from PubChem (CID 12782340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).