2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide

C24H32N3O4+ — CID 8597202

IUPAC2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H31N3O4/c1-4-26(17-19-10-11-21(30-2)22(16-19)31-3)23(28)18-25-12-14-27(15-13-25)24(29)20-8-6-5-7-9-20/h5-11,16H,4,12-15,17-18H2,1-3H3/p+1
InChIKeyFEVJSRBZSKSAHC-UHFFFAOYSA-O
MW426.54 g/mol
LogP1.09
Rot. Bonds8

About 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide (PubChem CID 8597202) has the molecular formula C24H32N3O4+ and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
PubChem CID8597202
Molecular FormulaC24H32N3O4+
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H31N3O4/c1-4-26(17-19-10-11-21(30-2)22(16-19)31-3)23(28)18-25-12-14-27(15-13-25)24(29)20-8-6-5-7-9-20/h5-11,16H,4,12-15,17-18H2,1-3H3/p+1
InChIKeyFEVJSRBZSKSAHC-UHFFFAOYSA-O
XLogP1.09
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595564
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9223601
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596283
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 8597079
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
2-(4-benzoylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 27891131
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8528777
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9223295
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide (CID 8597202) is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide?
The InChIKey is FEVJSRBZSKSAHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O4/c1-4-26(17-19-10-11-21(30-2)22(16-19)31-3)23(28)18-25-12-14-27(15-13-25)24(29)20-8-6-5-7-9-20/h5-11,16H,4,12-15,17-18H2,1-3H3/p+1.
What are the key properties of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide?
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide has a molecular weight of 426.54 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide is sourced from PubChem (CID 8597202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).