2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide

C21H24Cl2N3O2+ — CID 8597079

IUPAC2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23Cl2N3O2/c1-24(14-16-7-8-18(22)19(23)13-16)20(27)15-25-9-11-26(12-10-25)21(28)17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3/p+1
InChIKeySSFAIZBUANBHAY-UHFFFAOYSA-O
MW421.35 g/mol
LogP1.99
Rot. Bonds5

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

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide (PubChem CID 8597079) has the molecular formula C21H24Cl2N3O2+ and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
PubChem CID8597079
Molecular FormulaC21H24Cl2N3O2+
Molecular Weight421.35 g/mol
Exact Mass420.12
IUPAC Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23Cl2N3O2/c1-24(14-16-7-8-18(22)19(23)13-16)20(27)15-25-9-11-26(12-10-25)21(28)17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3/p+1
InChIKeySSFAIZBUANBHAY-UHFFFAOYSA-O
XLogP1.99
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9223295
2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8597039
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 8597202
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 9223114
N-benzyl-N-methyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 2112597
N,N-dimethyl-2-[4-(4-phenoxybenzoyl)piperazin-1-ium-1-yl]acetamide
CID 9021756
2-(4-benzoylpiperazin-1-ium-1-yl)-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8597088
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
CID 8591672
N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide
CID 111123262
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(4-chlorophenyl)acetamide
CID 9223569

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide (CID 8597079) is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(Cl)c(Cl)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-dichlorophenyl)methyl]-N-methylacetamide?
The InChIKey is SSFAIZBUANBHAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-24(14-16-7-8-18(22)19(23)13-16)20(27)15-25-9-11-26(12-10-25)21(28)17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3/p+1.
What are the key properties of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide has a molecular weight of 421.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8597079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).