(5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one

C25H31NO2 — CID 101478102

IUPAC(5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one
SMILESCCCC/C=C1\CN(Cc2ccccc2)CC(C)(OCc2ccccc2)C1=O
InChIInChI=1S/C25H31NO2/c1-3-4-7-16-23-18-26(17-21-12-8-5-9-13-21)20-25(2,24(23)27)28-19-22-14-10-6-11-15-22/h5-6,8-16H,3-4,7,17-20H2,1-2H3/b23-16+
InChIKeyFNMKXNKDXQIYKO-XQNSMLJCSA-N
MW377.53 g/mol
LogP5.16
Rot. Bonds8

About (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one

(5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one (PubChem CID 101478102) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one.

Molecular Properties

Compound Name(5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one
PubChem CID101478102
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name(5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one
SMILESCCCC/C=C1\CN(Cc2ccccc2)CC(C)(OCc2ccccc2)C1=O
InChIInChI=1S/C25H31NO2/c1-3-4-7-16-23-18-26(17-21-12-8-5-9-13-21)20-25(2,24(23)27)28-19-22-14-10-6-11-15-22/h5-6,8-16H,3-4,7,17-20H2,1-2H3/b23-16+
InChIKeyFNMKXNKDXQIYKO-XQNSMLJCSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one?
The IUPAC name of (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one (CID 101478102) is (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one.
What is the SMILES notation for (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one?
The canonical SMILES for (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one is CCCC/C=C1\CN(Cc2ccccc2)CC(C)(OCc2ccccc2)C1=O.
What is the InChIKey of (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one?
The InChIKey is FNMKXNKDXQIYKO-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H31NO2/c1-3-4-7-16-23-18-26(17-21-12-8-5-9-13-21)20-25(2,24(23)27)28-19-22-14-10-6-11-15-22/h5-6,8-16H,3-4,7,17-20H2,1-2H3/b23-16+.
What are the key properties of (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one?
(5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one has a molecular weight of 377.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one is sourced from PubChem (CID 101478102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).