N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide

C22H27ClN2O3 — CID 26522130

IUPACN-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C22H27ClN2O3/c1-24(14-16-6-4-7-17(23)12-16)22(26)15-25-11-5-8-20(25)19-13-18(27-2)9-10-21(19)28-3/h4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1-3H3/t20-/m0/s1
InChIKeyZTFJAJCNZCMECT-FQEVSTJZSA-N
MW402.92 g/mol
LogP4.15
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide

N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide (PubChem CID 26522130) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
PubChem CID26522130
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C22H27ClN2O3/c1-24(14-16-6-4-7-17(23)12-16)22(26)15-25-11-5-8-20(25)19-13-18(27-2)9-10-21(19)28-3/h4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1-3H3/t20-/m0/s1
InChIKeyZTFJAJCNZCMECT-FQEVSTJZSA-N
XLogP4.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8833800
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 51260677
N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 42921590
N-benzyl-2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 51728109
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78788236
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 55409196
N-[(3-chlorophenyl)methyl]-2,5-dimethoxy-N-methylbenzamide
CID 18112540
N-(5-chloro-2-methylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831667
N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 27100799
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide (CID 26522130) is N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide is COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)Cc2cccc(Cl)c2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is ZTFJAJCNZCMECT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-24(14-16-6-4-7-17(23)12-16)22(26)15-25-11-5-8-20(25)19-13-18(27-2)9-10-21(19)28-3/h4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 402.92 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 26522130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).