2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane

C26H34Cl2N2O3 — CID 142136685

IUPAC2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane
SMILESC=C(O)COc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.CC
InChIInChI=1S/C24H28Cl2N2O3.C2H6/c1-17(29)16-31-20-7-5-6-19(14-20)23(15-28-10-3-4-11-28)27(2)24(30)13-18-8-9-21(25)22(26)12-18;1-2/h5-9,12,14,23,29H,1,3-4,10-11,13,15-16H2,2H3;1-2H3
InChIKeyAJAXNSASOLFYNX-UHFFFAOYSA-N
MW493.48 g/mol
LogP6.31
Rot. Bonds9

About 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane

2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane (PubChem CID 142136685) has the molecular formula C26H34Cl2N2O3 and a molecular weight of 493.48 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane
PubChem CID142136685
Molecular FormulaC26H34Cl2N2O3
Molecular Weight493.48 g/mol
Exact Mass492.19
IUPAC Name2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane
SMILESC=C(O)COc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.CC
InChIInChI=1S/C24H28Cl2N2O3.C2H6/c1-17(29)16-31-20-7-5-6-19(14-20)23(15-28-10-3-4-11-28)27(2)24(30)13-18-8-9-21(25)22(26)12-18;1-2/h5-9,12,14,23,29H,1,3-4,10-11,13,15-16H2,2H3;1-2H3
InChIKeyAJAXNSASOLFYNX-UHFFFAOYSA-N
XLogP6.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid
CID 10232392
2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 121348084
N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 10393104
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660
2-(3,4-dichlorophenyl)-N-hydroxy-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 18938999
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
2-(3,4-dimethylphenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 138739466
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane (CID 142136685) is 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane is C=C(O)COc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.CC.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane?
The InChIKey is AJAXNSASOLFYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O3.C2H6/c1-17(29)16-31-20-7-5-6-19(14-20)23(15-28-10-3-4-11-28)27(2)24(30)13-18-8-9-21(25)22(26)12-18;1-2/h5-9,12,14,23,29H,1,3-4,10-11,13,15-16H2,2H3;1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane?
2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane has a molecular weight of 493.48 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane is sourced from PubChem (CID 142136685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).