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

C22H28N2O3 — CID 110398993

IUPAC1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCOc1ccccc1CN1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C22H28N2O3/c1-26-21-11-6-5-8-19(21)18-23-13-15-24(16-14-23)22(25)12-7-17-27-20-9-3-2-4-10-20/h2-6,8-11H,7,12-18H2,1H3
InChIKeyXBPOFRSSLDPRDT-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.20
Rot. Bonds8

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

1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 110398993) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID110398993
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCOc1ccccc1CN1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C22H28N2O3/c1-26-21-11-6-5-8-19(21)18-23-13-15-24(16-14-23)22(25)12-7-17-27-20-9-3-2-4-10-20/h2-6,8-11H,7,12-18H2,1H3
InChIKeyXBPOFRSSLDPRDT-UHFFFAOYSA-N
XLogP3.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.20
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-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
1-[4-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55853822
4-naphthalen-1-yloxy-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 55713085
3-(2-methoxyphenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 60601108
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95348965
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one (CID 110398993) is 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one is COc1ccccc1CN1CCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is XBPOFRSSLDPRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-26-21-11-6-5-8-19(21)18-23-13-15-24(16-14-23)22(25)12-7-17-27-20-9-3-2-4-10-20/h2-6,8-11H,7,12-18H2,1H3.
What are the key properties of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 110398993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).