4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide

C21H23BrN2O3 — CID 112795586

IUPAC4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESCCOc1ccc(C2CCCN2C(=O)CNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrN2O3/c1-2-27-18-11-7-15(8-12-18)19-4-3-13-24(19)20(25)14-23-21(26)16-5-9-17(22)10-6-16/h5-12,19H,2-4,13-14H2,1H3,(H,23,26)
InChIKeyNJHXBZSCKAAOIS-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.94
Rot. Bonds6

About 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide

4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 112795586) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
PubChem CID112795586
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESCCOc1ccc(C2CCCN2C(=O)CNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrN2O3/c1-2-27-18-11-7-15(8-12-18)19-4-3-13-24(19)20(25)14-23-21(26)16-5-9-17(22)10-6-16/h5-12,19H,2-4,13-14H2,1H3,(H,23,26)
InChIKeyNJHXBZSCKAAOIS-UHFFFAOYSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide
CID 112799127
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
4-(difluoromethoxy)-N-[2-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 25479486
5-bromo-N-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 55955381
4-ethoxy-N-[2-oxo-2-[2-(1-phenylpropyl)pyrrolidin-1-yl]ethyl]benzamide
CID 56800435
3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 46536557
4-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411306
N-cyclopropyl-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 47127072
tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 51257063
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110899355
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide (CID 112795586) is 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide is CCOc1ccc(C2CCCN2C(=O)CNC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is NJHXBZSCKAAOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-2-27-18-11-7-15(8-12-18)19-4-3-13-24(19)20(25)14-23-21(26)16-5-9-17(22)10-6-16/h5-12,19H,2-4,13-14H2,1H3,(H,23,26).
What are the key properties of 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 431.33 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 112795586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).