1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine

C21H28N2O — CID 2994905

IUPAC1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
SMILESCN1CCN(CCCOc2ccc(Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H28N2O/c1-22-13-15-23(16-14-22)12-5-17-24-21-10-8-20(9-11-21)18-19-6-3-2-4-7-19/h2-4,6-11H,5,12-18H2,1H3
InChIKeyJUEFSCWCAXKQBV-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.29
Rot. Bonds7

About 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine

1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine (PubChem CID 2994905) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
PubChem CID2994905
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
SMILESCN1CCN(CCCOc2ccc(Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H28N2O/c1-22-13-15-23(16-14-22)12-5-17-24-21-10-8-20(9-11-21)18-19-6-3-2-4-7-19/h2-4,6-11H,5,12-18H2,1H3
InChIKeyJUEFSCWCAXKQBV-UHFFFAOYSA-N
XLogP3.29
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.29
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

1-[2-[2-(4-benzylphenoxy)ethoxy]ethyl]-4-methylpiperazine;hydrochloride
CID 2995910
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
N-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 57146465

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine (CID 2994905) is 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine is CN1CCN(CCCOc2ccc(Cc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine?
The InChIKey is JUEFSCWCAXKQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-22-13-15-23(16-14-22)12-5-17-24-21-10-8-20(9-11-21)18-19-6-3-2-4-7-19/h2-4,6-11H,5,12-18H2,1H3.
What are the key properties of 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine?
1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine has a molecular weight of 324.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine is sourced from PubChem (CID 2994905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).