1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one

C29H50N2O2 — CID 156635306

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C29H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29(32)31-25-23-30(24-26-31)27-20-18-19-21-28(27)33-2/h18-21H,3-17,22-26H2,1-2H3
InChIKeyXYFMSJOVMMRLIB-UHFFFAOYSA-N
MW458.73 g/mol
LogP7.61
Rot. Bonds18

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one

1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one (PubChem CID 156635306) has the molecular formula C29H50N2O2 and a molecular weight of 458.73 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
PubChem CID156635306
Molecular FormulaC29H50N2O2
Molecular Weight458.73 g/mol
Exact Mass458.39
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C29H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29(32)31-25-23-30(24-26-31)27-20-18-19-21-28(27)33-2/h18-21H,3-17,22-26H2,1-2H3
InChIKeyXYFMSJOVMMRLIB-UHFFFAOYSA-N
XLogP7.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.61
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

2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]butane-1-sulfonamide
CID 112994466
N,N-diethyl-4-methoxy-3-(4-undecanoylpiperazin-1-yl)benzenesulfonamide
CID 46088273
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methoxypropylamino)propan-1-one
CID 109015536
3-(3,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8867327
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one (CID 156635306) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one?
The InChIKey is XYFMSJOVMMRLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29(32)31-25-23-30(24-26-31)27-20-18-19-21-28(27)33-2/h18-21H,3-17,22-26H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one?
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one has a molecular weight of 458.73 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one is sourced from PubChem (CID 156635306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).