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

C19H25Cl2N3O2 — CID 15645956

IUPAC1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3
InChIKeyIMYIXKWHJNYXNZ-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.69
Rot. Bonds4

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

1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 15645956) has the molecular formula C19H25Cl2N3O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID15645956
Molecular FormulaC19H25Cl2N3O2
Molecular Weight398.33 g/mol
Exact Mass397.13
IUPAC Name1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3
InChIKeyIMYIXKWHJNYXNZ-UHFFFAOYSA-N
XLogP2.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
(+/-)-trans-U-50488 methanesulfonate salt
CID 135349
1-Piperazinecarboxylic acid, 4-(2-(3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (2E)-2-butenedioate (1:1)
CID 6442840
GR-103545
CID 6603856
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl-1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-ethanone
CID 9955378
GR 94839
CID 131626
Lpk-26
CID 10043746
2-(3,4-Dichlorophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;methanesulfonic acid
CID 9912313

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 15645956) is 1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.
What is the InChIKey of 1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is IMYIXKWHJNYXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3.
What are the key properties of 1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 398.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 15645956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).