1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one

C20H28ClNO — CID 15127275

IUPAC1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one
SMILESC/C(=C\CCCCC1CCCN(Cc2ccccc2)C1=O)CCl
InChIInChI=1S/C20H28ClNO/c1-17(15-21)9-4-2-7-12-19-13-8-14-22(20(19)23)16-18-10-5-3-6-11-18/h3,5-6,9-11,19H,2,4,7-8,12-16H2,1H3/b17-9+
InChIKeyJSCOHUMDIJMPNQ-RQZCQDPDSA-N
MW333.90 g/mol
LogP5.17
Rot. Bonds8

About 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one

1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one (PubChem CID 15127275) has the molecular formula C20H28ClNO and a molecular weight of 333.90 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one
PubChem CID15127275
Molecular FormulaC20H28ClNO
Molecular Weight333.90 g/mol
Exact Mass333.19
IUPAC Name1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one
SMILESC/C(=C\CCCCC1CCCN(Cc2ccccc2)C1=O)CCl
InChIInChI=1S/C20H28ClNO/c1-17(15-21)9-4-2-7-12-19-13-8-14-22(20(19)23)16-18-10-5-3-6-11-18/h3,5-6,9-11,19H,2,4,7-8,12-16H2,1H3/b17-9+
InChIKeyJSCOHUMDIJMPNQ-RQZCQDPDSA-N
XLogP5.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.90
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one?
The IUPAC name of 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one (CID 15127275) is 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one is C/C(=C\CCCCC1CCCN(Cc2ccccc2)C1=O)CCl.
What is the InChIKey of 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one?
The InChIKey is JSCOHUMDIJMPNQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H28ClNO/c1-17(15-21)9-4-2-7-12-19-13-8-14-22(20(19)23)16-18-10-5-3-6-11-18/h3,5-6,9-11,19H,2,4,7-8,12-16H2,1H3/b17-9+.
What are the key properties of 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one?
1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one has a molecular weight of 333.90 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one is sourced from PubChem (CID 15127275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).