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

C22H27Cl2N3O — CID 44593421

IUPAC2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(CC(=O)N(C)[C@@H](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/t21-/m0/s1
InChIKeyZAFTWOVROZMXTK-NRFANRHFSA-N
MW420.38 g/mol
LogP4.73
Rot. Bonds7

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

2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 44593421) 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-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID44593421
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC Name2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(CC(=O)N(C)[C@@H](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/t21-/m0/s1
InChIKeyZAFTWOVROZMXTK-NRFANRHFSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide (CID 44593421) is 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide is CN(CC(=O)N(C)[C@@H](CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is ZAFTWOVROZMXTK-NRFANRHFSA-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/t21-/m0/s1.
What are the key properties of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-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-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 44593421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).