1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone

C24H32N2O3 — CID 4733260

IUPAC1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
SMILESCCCCCOc1cccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H32N2O3/c1-2-3-7-17-28-22-11-8-12-23(18-22)29-20-24(27)26-15-13-25(14-16-26)19-21-9-5-4-6-10-21/h4-6,8-12,18H,2-3,7,13-17,19-20H2,1H3
InChIKeyVQJCNRAQAMPGMA-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.98
Rot. Bonds10

About 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone

1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone (PubChem CID 4733260) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
PubChem CID4733260
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
SMILESCCCCCOc1cccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H32N2O3/c1-2-3-7-17-28-22-11-8-12-23(18-22)29-20-24(27)26-15-13-25(14-16-26)19-21-9-5-4-6-10-21/h4-6,8-12,18H,2-3,7,13-17,19-20H2,1H3
InChIKeyVQJCNRAQAMPGMA-UHFFFAOYSA-N
XLogP3.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 4733176
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347595
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55475075
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 704351
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone (CID 4733260) is 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone is CCCCCOc1cccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone?
The InChIKey is VQJCNRAQAMPGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-2-3-7-17-28-22-11-8-12-23(18-22)29-20-24(27)26-15-13-25(14-16-26)19-21-9-5-4-6-10-21/h4-6,8-12,18H,2-3,7,13-17,19-20H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone has a molecular weight of 396.53 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone is sourced from PubChem (CID 4733260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).