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

C21H29Cl2N3O2 — CID 10342393

IUPAC1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1
InChIInChI=1S/C21H29Cl2N3O2/c1-3-20(27)25-10-11-26(19(14-25)15(2)24-8-4-5-9-24)21(28)13-16-6-7-17(22)18(23)12-16/h6-7,12,15,19H,3-5,8-11,13-14H2,1-2H3/t15-,19-/m0/s1
InChIKeyMTYYYARFZLUVMG-KXBFYZLASA-N
MW426.39 g/mol
LogP3.47
Rot. Bonds5

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

1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one (PubChem CID 10342393) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
PubChem CID10342393
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1
InChIInChI=1S/C21H29Cl2N3O2/c1-3-20(27)25-10-11-26(19(14-25)15(2)24-8-4-5-9-24)21(28)13-16-6-7-17(22)18(23)12-16/h6-7,12,15,19H,3-5,8-11,13-14H2,1-2H3/t15-,19-/m0/s1
InChIKeyMTYYYARFZLUVMG-KXBFYZLASA-N
XLogP3.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one 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 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one (CID 10342393) is 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1.
What is the InChIKey of 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one?
The InChIKey is MTYYYARFZLUVMG-KXBFYZLASA-N. The full InChI is InChI=1S/C21H29Cl2N3O2/c1-3-20(27)25-10-11-26(19(14-25)15(2)24-8-4-5-9-24)21(28)13-16-6-7-17(22)18(23)12-16/h6-7,12,15,19H,3-5,8-11,13-14H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one?
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one has a molecular weight of 426.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10342393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).