13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one

C25H42N2O2 — CID 10716127

IUPAC13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
SMILESCOc1ccc(CCCCCCCCCCCCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H42N2O2/c1-26-19-21-27(22-20-26)25(28)14-12-10-8-6-4-3-5-7-9-11-13-23-15-17-24(29-2)18-16-23/h15-18H,3-14,19-22H2,1-2H3
InChIKeyIRTMKXCZEJWDOM-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.30
Rot. Bonds14

About 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one

13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one (PubChem CID 10716127) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one.

Molecular Properties

Compound Name13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
PubChem CID10716127
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
SMILESCOc1ccc(CCCCCCCCCCCCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H42N2O2/c1-26-19-21-27(22-20-26)25(28)14-12-10-8-6-4-3-5-7-9-11-13-23-15-17-24(29-2)18-16-23/h15-18H,3-14,19-22H2,1-2H3
InChIKeyIRTMKXCZEJWDOM-UHFFFAOYSA-N
XLogP5.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 110297855
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CID 10545423
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CID 110297793
6-(4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119544131
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CID 110306347
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
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CID 119622930
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944346
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Frequently Asked Questions

What is the IUPAC name of 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one?
The IUPAC name of 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one (CID 10716127) is 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one.
What is the SMILES notation for 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one?
The canonical SMILES for 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one is COc1ccc(CCCCCCCCCCCCC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one?
The InChIKey is IRTMKXCZEJWDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-26-19-21-27(22-20-26)25(28)14-12-10-8-6-4-3-5-7-9-11-13-23-15-17-24(29-2)18-16-23/h15-18H,3-14,19-22H2,1-2H3.
What are the key properties of 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one?
13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one has a molecular weight of 402.62 g/mol, XLogP of 5.30, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one is sourced from PubChem (CID 10716127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).