2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide

C21H23Cl2N3O3 — CID 123295734

IUPAC2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1cccc(N=O)c1
InChIInChI=1S/C21H23Cl2N3O3/c1-25(21(28)10-14-5-6-18(22)19(23)9-14)20(13-26-8-7-17(27)12-26)15-3-2-4-16(11-15)24-29/h2-6,9,11,17,20,27H,7-8,10,12-13H2,1H3
InChIKeyNHUNRBJUFKBPEZ-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.20
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide (PubChem CID 123295734) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
PubChem CID123295734
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1cccc(N=O)c1
InChIInChI=1S/C21H23Cl2N3O3/c1-25(21(28)10-14-5-6-18(22)19(23)9-14)20(13-26-8-7-17(27)12-26)15-3-2-4-16(11-15)24-29/h2-6,9,11,17,20,27H,7-8,10,12-13H2,1H3
InChIKeyNHUNRBJUFKBPEZ-UHFFFAOYSA-N
XLogP4.20
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 139577547
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
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-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate
CID 121348131
5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 144767919
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 159694946
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 18653199
2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 58689371

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide (CID 123295734) is 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1cccc(N=O)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide?
The InChIKey is NHUNRBJUFKBPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-25(21(28)10-14-5-6-18(22)19(23)9-14)20(13-26-8-7-17(27)12-26)15-3-2-4-16(11-15)24-29/h2-6,9,11,17,20,27H,7-8,10,12-13H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide has a molecular weight of 436.34 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 123295734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).