N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C21H23Br2Cl2N3O — CID 10393104

IUPACN-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C21H23Br2Cl2N3O/c1-27(20(29)9-13-4-5-17(24)18(25)8-13)19(12-28-6-2-3-7-28)14-10-15(22)21(26)16(23)11-14/h4-5,8,10-11,19H,2-3,6-7,9,12,26H2,1H3/t19-/m1/s1
InChIKeyFLVYRMKOYFQWOD-LJQANCHMSA-N
MW564.15 g/mol
LogP5.94
Rot. Bonds6

About N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 10393104) has the molecular formula C21H23Br2Cl2N3O and a molecular weight of 564.15 g/mol. Its IUPAC name is N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID10393104
Molecular FormulaC21H23Br2Cl2N3O
Molecular Weight564.15 g/mol
Exact Mass560.96
IUPAC NameN-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C21H23Br2Cl2N3O/c1-27(20(29)9-13-4-5-17(24)18(25)8-13)19(12-28-6-2-3-7-28)14-10-15(22)21(26)16(23)11-14/h4-5,8,10-11,19H,2-3,6-7,9,12,26H2,1H3/t19-/m1/s1
InChIKeyFLVYRMKOYFQWOD-LJQANCHMSA-N
XLogP5.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.15
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 146176724
2-(3,4-dichlorophenyl)-N-hydroxy-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 18938999
2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide
CID 67865429
2-(4-aminophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 10452010
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-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 121357537
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 10393104) is N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cc(Br)c(N)c(Br)c1.
What is the InChIKey of N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is FLVYRMKOYFQWOD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23Br2Cl2N3O/c1-27(20(29)9-13-4-5-17(24)18(25)8-13)19(12-28-6-2-3-7-28)14-10-15(22)21(26)16(23)11-14/h4-5,8,10-11,19H,2-3,6-7,9,12,26H2,1H3/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 564.15 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 10393104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).