propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

C21H29Cl2N3O3 — CID 15645965

IUPACpropyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3
InChIKeyZRGBDBQNZKZFDL-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.69
Rot. Bonds6

About propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (PubChem CID 15645965) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
PubChem CID15645965
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC Namepropyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3
InChIKeyZRGBDBQNZKZFDL-UHFFFAOYSA-N
XLogP3.69
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (CID 15645965) is propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.
What is the InChIKey of propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The InChIKey is ZRGBDBQNZKZFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3.
What are the key properties of propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate has a molecular weight of 442.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 15645965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).