2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide

C22H27Cl2N3O — CID 44561123

IUPAC2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
SMILESCN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H27Cl2N3O/c1-25(18-10-11-19(23)20(24)14-18)16-22(28)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3
InChIKeyZAFTWOVROZMXTK-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.73
Rot. Bonds7

About 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide

2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 44561123) has the molecular formula C22H27Cl2N3O and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
PubChem CID44561123
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC Name2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
SMILESCN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H27Cl2N3O/c1-25(18-10-11-19(23)20(24)14-18)16-22(28)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3
InChIKeyZAFTWOVROZMXTK-UHFFFAOYSA-N
XLogP4.73
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenylamino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11350705
4'-Chloro fentanyl
CID 527011
Eclanamine
CID 130380
1-(3,4-dichlorophenyl)-3-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-diazinan-2-one
CID 44307755
6,7-Dichloro-1-[2-oxo-2-[3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]quinoxalin-2-one
CID 44449053
(S)-2-((3,4-dichlorophenyl)(methyl)amino)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide
CID 44561156
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-((S)-2-vinyl-2,3-dihydro-indol-1-yl)-ethanone
CID 9865490
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-(6-chloro-2,3-dihydro-indol-1-yl)-ethanone
CID 9865920
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 9952003
3-chloro-4-(4-cinnamylpiperazin-1-yl)-1-(3,4-dichlorophenyl)-1H-pyrrole-2,5-dione
CID 16654655
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-((R)-2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44335960
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-((S)-2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44336062

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide (CID 44561123) is 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide is CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is ZAFTWOVROZMXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O/c1-25(18-10-11-19(23)20(24)14-18)16-22(28)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3.
What are the key properties of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 420.38 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 44561123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).