3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide

C20H21BrN2O3 — CID 46536557

IUPAC3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1cccc(C2CCCN2C(=O)CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C20H21BrN2O3/c1-26-17-8-3-5-14(12-17)18-9-4-10-23(18)19(24)13-22-20(25)15-6-2-7-16(21)11-15/h2-3,5-8,11-12,18H,4,9-10,13H2,1H3,(H,22,25)
InChIKeyHFWOIVVANVVYKD-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.55
Rot. Bonds5

About 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide

3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 46536557) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
PubChem CID46536557
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1cccc(C2CCCN2C(=O)CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C20H21BrN2O3/c1-26-17-8-3-5-14(12-17)18-9-4-10-23(18)19(24)13-22-20(25)15-6-2-7-16(21)11-15/h2-3,5-8,11-12,18H,4,9-10,13H2,1H3,(H,22,25)
InChIKeyHFWOIVVANVVYKD-UHFFFAOYSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 51325119
N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 136577876
N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 51318560
3,5-dimethoxy-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264676
3,5-dimethoxy-N-[2-oxo-2-[(2S)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264677
3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide
CID 30035634
4-chloro-N-[3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 46536620
N-(3-bromophenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86986361
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 46699945
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(prop-2-enylamino)ethanone
CID 79285595
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide (CID 46536557) is 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide is COc1cccc(C2CCCN2C(=O)CNC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is HFWOIVVANVVYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-26-17-8-3-5-14(12-17)18-9-4-10-23(18)19(24)13-22-20(25)15-6-2-7-16(21)11-15/h2-3,5-8,11-12,18H,4,9-10,13H2,1H3,(H,22,25).
What are the key properties of 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 417.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 46536557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).