1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one

C23H28N2O4 — CID 55545946

IUPAC1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-4-19(17-8-6-5-7-9-17)23(27)25-14-12-24(13-15-25)22(26)18-10-11-20(28-2)21(16-18)29-3/h5-11,16,19H,4,12-15H2,1-3H3
InChIKeyWPYOTHFAFPSBKH-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.18
Rot. Bonds6

About 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one

1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 55545946) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID55545946
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-4-19(17-8-6-5-7-9-17)23(27)25-14-12-24(13-15-25)22(26)18-10-11-20(28-2)21(16-18)29-3/h5-11,16,19H,4,12-15H2,1-3H3
InChIKeyWPYOTHFAFPSBKH-UHFFFAOYSA-N
XLogP3.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[4-[methoxy(phenyl)methyl]piperidin-1-yl]methanone
CID 110357787
4-(3,4-dimethoxybenzoyl)-N-(3,3-diphenylpropyl)piperazine-1-carboxamide
CID 31990895
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 55543892
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
[4-(3-ethyl-4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802032
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 34478048
(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119703390
N-benzyl-4-(3,4-dimethoxybenzoyl)piperazine-1-carboxamide
CID 110365684
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 6963378

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one (CID 55545946) is 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is WPYOTHFAFPSBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-19(17-8-6-5-7-9-17)23(27)25-14-12-24(13-15-25)22(26)18-10-11-20(28-2)21(16-18)29-3/h5-11,16,19H,4,12-15H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 396.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 55545946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).