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

C20H27Cl2N3O2 — CID 15645957

IUPAC1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C20H27Cl2N3O2/c1-2-19(26)24-9-10-25(16(14-24)13-23-7-3-4-8-23)20(27)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3
InChIKeyUKHGQEBRWHHGHL-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.08
Rot. Bonds5

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

1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 15645957) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID15645957
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C20H27Cl2N3O2/c1-2-19(26)24-9-10-25(16(14-24)13-23-7-3-4-8-23)20(27)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3
InChIKeyUKHGQEBRWHHGHL-UHFFFAOYSA-N
XLogP3.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one (CID 15645957) is 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.
What is the InChIKey of 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is UKHGQEBRWHHGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2/c1-2-19(26)24-9-10-25(16(14-24)13-23-7-3-4-8-23)20(27)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3.
What are the key properties of 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one?
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 412.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 15645957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).