1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C24H27Cl2N3O2 — CID 15645961

IUPAC1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C24H27Cl2N3O2/c25-21-9-8-18(14-22(21)26)15-23(30)29-13-12-28(24(31)19-6-2-1-3-7-19)17-20(29)16-27-10-4-5-11-27/h1-3,6-9,14,20H,4-5,10-13,15-17H2
InChIKeyKYKWNOPPMREIAM-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.98
Rot. Bonds5

About 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 15645961) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID15645961
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C24H27Cl2N3O2/c25-21-9-8-18(14-22(21)26)15-23(30)29-13-12-28(24(31)19-6-2-1-3-7-19)17-20(29)16-27-10-4-5-11-27/h1-3,6-9,14,20H,4-5,10-13,15-17H2
InChIKeyKYKWNOPPMREIAM-UHFFFAOYSA-N
XLogP3.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone with MolForge

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Related Compounds

Saredutant
CID 104974
Osanetant
CID 219077
U-47700
CID 71719125
rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
CID 3505
N-benzyl-4-chloro-N-cyclohexylbenzamide
CID 24752728
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
GR-103545
CID 6603856
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
CID 73442861
1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 15645961) is 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.
What is the InChIKey of 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is KYKWNOPPMREIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c25-21-9-8-18(14-22(21)26)15-23(30)29-13-12-28(24(31)19-6-2-1-3-7-19)17-20(29)16-27-10-4-5-11-27/h1-3,6-9,14,20H,4-5,10-13,15-17H2.
What are the key properties of 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 460.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 15645961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).