2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide

C22H27BrCl2N2O3 — CID 67865145

IUPAC2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide
SMILESBr.COc1ccc(C(CN2CCCC2)NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C22H26Cl2N2O3.BrH/c1-28-20-8-6-16(13-21(20)29-2)19(14-26-9-3-4-10-26)25-22(27)12-15-5-7-17(23)18(24)11-15;/h5-8,11,13,19H,3-4,9-10,12,14H2,1-2H3,(H,25,27);1H
InChIKeyNSLPOUBFMJFKBE-UHFFFAOYSA-N
MW518.28 g/mol
LogP5.08
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide

2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide (PubChem CID 67865145) has the molecular formula C22H27BrCl2N2O3 and a molecular weight of 518.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide
PubChem CID67865145
Molecular FormulaC22H27BrCl2N2O3
Molecular Weight518.28 g/mol
Exact Mass516.06
IUPAC Name2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide
SMILESBr.COc1ccc(C(CN2CCCC2)NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C22H26Cl2N2O3.BrH/c1-28-20-8-6-16(13-21(20)29-2)19(14-26-9-3-4-10-26)25-22(27)12-15-5-7-17(23)18(24)11-15;/h5-8,11,13,19H,3-4,9-10,12,14H2,1-2H3,(H,25,27);1H
InChIKeyNSLPOUBFMJFKBE-UHFFFAOYSA-N
XLogP5.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.28
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329640
3-(3,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100597392
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 8025380
N-[1-(azepan-1-yl)-3-(3,4-dichlorophenyl)propan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 10277951
4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 94014174
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(4-ethylphenyl)acetamide
CID 133201762
2-(3,4-dichlorophenyl)-N-[2-(3-methylpyrrolidin-1-yl)-1-phenylethyl]acetamide
CID 167031591
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407
1-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanol
CID 56686974
N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanamide
CID 78773290
2-(3-methoxyphenyl)-N-(2-morpholin-4-yl-1-phenylethyl)acetamide
CID 18166755

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide (CID 67865145) is 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide is Br.COc1ccc(C(CN2CCCC2)NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide?
The InChIKey is NSLPOUBFMJFKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3.BrH/c1-28-20-8-6-16(13-21(20)29-2)19(14-26-9-3-4-10-26)25-22(27)12-15-5-7-17(23)18(24)11-15;/h5-8,11,13,19H,3-4,9-10,12,14H2,1-2H3,(H,25,27);1H.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide?
2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide has a molecular weight of 518.28 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide is sourced from PubChem (CID 67865145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).