1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one

C30H52N2O — CID 68996989

IUPAC1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C30H52N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(33)32-25-24-31(28(2)26-32)27-29-21-18-17-19-22-29/h17-19,21-22,28H,3-16,20,23-27H2,1-2H3
InChIKeyLEVHQENWJSEENR-UHFFFAOYSA-N
MW456.76 g/mol
LogP7.98
Rot. Bonds18

About 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one

1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one (PubChem CID 68996989) has the molecular formula C30H52N2O and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one
PubChem CID68996989
Molecular FormulaC30H52N2O
Molecular Weight456.76 g/mol
Exact Mass456.41
IUPAC Name1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C30H52N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(33)32-25-24-31(28(2)26-32)27-29-21-18-17-19-22-29/h17-19,21-22,28H,3-16,20,23-27H2,1-2H3
InChIKeyLEVHQENWJSEENR-UHFFFAOYSA-N
XLogP7.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 68996990
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4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
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CID 110657856
1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone
CID 110657845
(4-benzyl-3-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 110657781
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one
CID 21043697
N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
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1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one?
The IUPAC name of 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one (CID 68996989) is 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one.
What is the SMILES notation for 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one?
The canonical SMILES for 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)N1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one?
The InChIKey is LEVHQENWJSEENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(33)32-25-24-31(28(2)26-32)27-29-21-18-17-19-22-29/h17-19,21-22,28H,3-16,20,23-27H2,1-2H3.
What are the key properties of 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one?
1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one has a molecular weight of 456.76 g/mol, XLogP of 7.98, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one is sourced from PubChem (CID 68996989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).