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

C21H26N2O3 — CID 120733673

IUPAC1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCOc1ccccc1C1CNCCN1C(=O)CCCOc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-25-20-11-6-5-10-18(20)19-16-22-13-14-23(19)21(24)12-7-15-26-17-8-3-2-4-9-17/h2-6,8-11,19,22H,7,12-16H2,1H3
InChIKeySVLUNVXCAJTUOE-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.03
Rot. Bonds7

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

1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 120733673) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID120733673
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCOc1ccccc1C1CNCCN1C(=O)CCCOc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-25-20-11-6-5-10-18(20)19-16-22-13-14-23(19)21(24)12-7-15-26-17-8-3-2-4-9-17/h2-6,8-11,19,22H,7,12-16H2,1H3
InChIKeySVLUNVXCAJTUOE-UHFFFAOYSA-N
XLogP3.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropoxy]benzamide
CID 120735273
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 120735113
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
CID 120734946
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione;hydrochloride
CID 120735112
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 120734991
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenoxypropan-1-one
CID 120732873
3-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 120735115
3-[4-[2-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
CID 120735391
4-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzamide;hydrochloride
CID 120732884
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one;hydrochloride
CID 120733635
1-[2-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 120734985
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentoxyethanone;hydrochloride
CID 120733856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one (CID 120733673) is 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one is COc1ccccc1C1CNCCN1C(=O)CCCOc1ccccc1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is SVLUNVXCAJTUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-20-11-6-5-10-18(20)19-16-22-13-14-23(19)21(24)12-7-15-26-17-8-3-2-4-9-17/h2-6,8-11,19,22H,7,12-16H2,1H3.
What are the key properties of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 354.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 120733673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).