N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide

C23H28ClN3O4 — CID 27100799

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)N(C)CC(=O)Nc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C23H28ClN3O4/c1-26(14-22(28)25-19-8-5-4-7-18(19)24)23(29)15-27-12-6-9-20(27)17-11-10-16(30-2)13-21(17)31-3/h4-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyRTLOMBFIVNVGQV-FQEVSTJZSA-N
MW445.95 g/mol
LogP3.59
Rot. Bonds8

About N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide

N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide (PubChem CID 27100799) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
PubChem CID27100799
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)N(C)CC(=O)Nc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C23H28ClN3O4/c1-26(14-22(28)25-19-8-5-4-7-18(19)24)23(29)15-27-12-6-9-20(27)17-11-10-16(30-2)13-21(17)31-3/h4-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyRTLOMBFIVNVGQV-FQEVSTJZSA-N
XLogP3.59
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 60513329
N-(2-chloro-4-fluorophenyl)-2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615010
methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 8835199
2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 55840649
N-(2,6-dichlorophenyl)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 30101864
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 51671873
N-(2-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8835046
ethyl 2-(N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]anilino)acetate
CID 41376222
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8835105
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 39975440
N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 26522130

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide (CID 27100799) is N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide is COc1ccc([C@@H]2CCCN2CC(=O)N(C)CC(=O)Nc2ccccc2Cl)c(OC)c1.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is RTLOMBFIVNVGQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-26(14-22(28)25-19-8-5-4-7-18(19)24)23(29)15-27-12-6-9-20(27)17-11-10-16(30-2)13-21(17)31-3/h4-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-3H3,(H,25,28)/t20-/m0/s1.
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 445.95 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 27100799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).