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

C24H31Cl2N3O6 — CID 146176724

IUPAC2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCOOOOOCCNc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H31Cl2N3O6/c1-28(24(30)16-18-5-10-21(25)22(26)15-18)23(17-29-12-3-4-13-29)19-6-8-20(9-7-19)27-11-14-32-34-35-33-31-2/h5-10,15,23,27H,3-4,11-14,16-17H2,1-2H3
InChIKeyQANVNALJMTUXCZ-UHFFFAOYSA-N
MW528.43 g/mol
LogP4.62
Rot. Bonds14

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

2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 146176724) has the molecular formula C24H31Cl2N3O6 and a molecular weight of 528.43 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID146176724
Molecular FormulaC24H31Cl2N3O6
Molecular Weight528.43 g/mol
Exact Mass527.16
IUPAC Name2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCOOOOOCCNc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H31Cl2N3O6/c1-28(24(30)16-18-5-10-21(25)22(26)15-18)23(17-29-12-3-4-13-29)19-6-8-20(9-7-19)27-11-14-32-34-35-33-31-2/h5-10,15,23,27H,3-4,11-14,16-17H2,1-2H3
InChIKeyQANVNALJMTUXCZ-UHFFFAOYSA-N
XLogP4.62
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane
CID 142136685
2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 121357537
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
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-dimethylphenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 138739466
2-(3,4-dichlorophenyl)-N-hydroxy-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 18938999
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
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-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 121447783
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 146176724) is 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is COOOOOCCNc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is QANVNALJMTUXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O6/c1-28(24(30)16-18-5-10-21(25)22(26)15-18)23(17-29-12-3-4-13-29)19-6-8-20(9-7-19)27-11-14-32-34-35-33-31-2/h5-10,15,23,27H,3-4,11-14,16-17H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 528.43 g/mol, XLogP of 4.62, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 146176724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).