2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C21H24Cl2N2O2 — CID 15130850

IUPAC2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1O
InChIInChI=1S/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3
InChIKeyOQERSWUZCFYYAC-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.54
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 15130850) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID15130850
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1O
InChIInChI=1S/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3
InChIKeyOQERSWUZCFYYAC-UHFFFAOYSA-N
XLogP4.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 15130850) is 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1O.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is OQERSWUZCFYYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 407.34 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 15130850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).