N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide

C22H27BrN2O3 — CID 42921590

IUPACN-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCOc1ccc(OC)c(C2CCCN2CC(=O)N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C22H27BrN2O3/c1-24(14-16-7-4-5-8-19(16)23)22(26)15-25-12-6-9-20(25)18-13-17(27-2)10-11-21(18)28-3/h4-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-3H3
InChIKeyJQKMCRDYFYIWJW-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.26
Rot. Bonds7

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

N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide (PubChem CID 42921590) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
PubChem CID42921590
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC NameN-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCOc1ccc(OC)c(C2CCCN2CC(=O)N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C22H27BrN2O3/c1-24(14-16-7-4-5-8-19(16)23)22(26)15-25-12-6-9-20(25)18-13-17(27-2)10-11-21(18)28-3/h4-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-3H3
InChIKeyJQKMCRDYFYIWJW-UHFFFAOYSA-N
XLogP4.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 51260677
N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 26522130
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8833800
N-[(2-bromophenyl)methyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylacetamide
CID 62734419
N-(2,6-diethylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8832055
(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 26522180
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 51671873
N-benzyl-2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 51728109
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
ethyl 4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 26521926
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46615044
N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26648081

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide (CID 42921590) is N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide is COc1ccc(OC)c(C2CCCN2CC(=O)N(C)Cc2ccccc2Br)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is JQKMCRDYFYIWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-24(14-16-7-4-5-8-19(16)23)22(26)15-25-12-6-9-20(25)18-13-17(27-2)10-11-21(18)28-3/h4-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-3H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide?
N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 447.37 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 42921590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).