[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate

C21H26Cl2N2O3 — CID 23315588

IUPAC[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate
SMILESCC(=O)OC1CCC(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C(N2CC=CC2)C1
InChIInChI=1S/C21H26Cl2N2O3/c1-14(26)28-16-6-8-19(20(13-16)25-9-3-4-10-25)24(2)21(27)12-15-5-7-17(22)18(23)11-15/h3-5,7,11,16,19-20H,6,8-10,12-13H2,1-2H3
InChIKeyHEAZEURUQHIDSX-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.72
Rot. Bonds5

About [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate

[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate (PubChem CID 23315588) has the molecular formula C21H26Cl2N2O3 and a molecular weight of 425.36 g/mol. Its IUPAC name is [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate
PubChem CID23315588
Molecular FormulaC21H26Cl2N2O3
Molecular Weight425.36 g/mol
Exact Mass424.13
IUPAC Name[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate
SMILESCC(=O)OC1CCC(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C(N2CC=CC2)C1
InChIInChI=1S/C21H26Cl2N2O3/c1-14(26)28-16-6-8-19(20(13-16)25-9-3-4-10-25)24(2)21(27)12-15-5-7-17(22)18(23)11-15/h3-5,7,11,16,19-20H,6,8-10,12-13H2,1-2H3
InChIKeyHEAZEURUQHIDSX-UHFFFAOYSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate 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 [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate?
The IUPAC name of [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate (CID 23315588) is [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate.
What is the SMILES notation for [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate?
The canonical SMILES for [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate is CC(=O)OC1CCC(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C(N2CC=CC2)C1.
What is the InChIKey of [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate?
The InChIKey is HEAZEURUQHIDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3/c1-14(26)28-16-6-8-19(20(13-16)25-9-3-4-10-25)24(2)21(27)12-15-5-7-17(22)18(23)11-15/h3-5,7,11,16,19-20H,6,8-10,12-13H2,1-2H3.
What are the key properties of [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate?
[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate has a molecular weight of 425.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate is sourced from PubChem (CID 23315588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).