2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

C21H24Cl2N2O3 — CID 123194811

IUPAC2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CC(O)C(O)C1)c1ccccc1
InChIInChI=1S/C21H24Cl2N2O3/c1-24(21(28)10-14-7-8-16(22)17(23)9-14)18(15-5-3-2-4-6-15)11-25-12-19(26)20(27)13-25/h2-9,18-20,26-27H,10-13H2,1H3
InChIKeyHGWWEUNCODWSLV-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.77
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (PubChem CID 123194811) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
PubChem CID123194811
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC Name2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CC(O)C(O)C1)c1ccccc1
InChIInChI=1S/C21H24Cl2N2O3/c1-24(21(28)10-14-7-8-16(22)17(23)9-14)18(15-5-3-2-4-6-15)11-25-12-19(26)20(27)13-25/h2-9,18-20,26-27H,10-13H2,1H3
InChIKeyHGWWEUNCODWSLV-UHFFFAOYSA-N
XLogP2.77
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 121357537
N-[(1S)-2-amino-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348065
2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
CID 159839139
2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
CID 123295734
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 163856540
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane
CID 160603620
5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 144767919

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (CID 123194811) is 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CC(O)C(O)C1)c1ccccc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The InChIKey is HGWWEUNCODWSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-24(21(28)10-14-7-8-16(22)17(23)9-14)18(15-5-3-2-4-6-15)11-25-12-19(26)20(27)13-25/h2-9,18-20,26-27H,10-13H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide has a molecular weight of 423.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 123194811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).