2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane

C23H30Cl2N2O — CID 160603620

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane
SMILESCCC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C20H22Cl2N2O.C3H8/c1-23(19(25)14-15-9-10-17(21)18(22)13-15)20(24-11-5-6-12-24)16-7-3-2-4-8-16;1-3-2/h2-4,7-10,13,20H,5-6,11-12,14H2,1H3;3H2,1-2H3/t20-;/m1./s1
InChIKeyREPBVMNSVLPWJH-VEIFNGETSA-N
MW421.41 g/mol
LogP6.21
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane

2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane (PubChem CID 160603620) has the molecular formula C23H30Cl2N2O and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane
PubChem CID160603620
Molecular FormulaC23H30Cl2N2O
Molecular Weight421.41 g/mol
Exact Mass420.17
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane
SMILESCCC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C20H22Cl2N2O.C3H8/c1-23(19(25)14-15-9-10-17(21)18(22)13-15)20(24-11-5-6-12-24)16-7-3-2-4-8-16;1-3-2/h2-4,7-10,13,20H,5-6,11-12,14H2,1H3;3H2,1-2H3/t20-;/m1./s1
InChIKeyREPBVMNSVLPWJH-VEIFNGETSA-N
XLogP6.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-phenyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]propanamide;propane
CID 158890977
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
N-[(1S)-2-amino-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348065
2-(3,4-dichlorophenyl)-N-hydroxy-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 18938999
2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 121357537
2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide
CID 67865429
N-methyl-2,2-diphenyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide
CID 121357490
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-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane
CID 142136685
2-(3,4-dichlorophenyl)-N-methyl-N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]acetamide;hydrochloride
CID 70422202
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,N-dimethylacetamide
CID 14740023

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane (CID 160603620) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane is CCC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](c1ccccc1)N1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane?
The InChIKey is REPBVMNSVLPWJH-VEIFNGETSA-N. The full InChI is InChI=1S/C20H22Cl2N2O.C3H8/c1-23(19(25)14-15-9-10-17(21)18(22)13-15)20(24-11-5-6-12-24)16-7-3-2-4-8-16;1-3-2/h2-4,7-10,13,20H,5-6,11-12,14H2,1H3;3H2,1-2H3/t20-;/m1./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane?
2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane has a molecular weight of 421.41 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane is sourced from PubChem (CID 160603620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).