1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C21H23BrN2O4 — CID 42952700

IUPAC1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(CN(C)C(=O)C2CC(=O)N(c3ccccc3Br)C2)c1OC
InChIInChI=1S/C21H23BrN2O4/c1-23(12-14-7-6-10-18(27-2)20(14)28-3)21(26)15-11-19(25)24(13-15)17-9-5-4-8-16(17)22/h4-10,15H,11-13H2,1-3H3
InChIKeyQFVVBZUJATVEGH-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.48
Rot. Bonds6

About 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 42952700) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID42952700
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(CN(C)C(=O)C2CC(=O)N(c3ccccc3Br)C2)c1OC
InChIInChI=1S/C21H23BrN2O4/c1-23(12-14-7-6-10-18(27-2)20(14)28-3)21(26)15-11-19(25)24(13-15)17-9-5-4-8-16(17)22/h4-10,15H,11-13H2,1-3H3
InChIKeyQFVVBZUJATVEGH-UHFFFAOYSA-N
XLogP3.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9449928
1-(2-bromophenyl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952625
N-[(2-bromophenyl)methyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55360083
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 41078928
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 112790477
1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46581652
1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 46587264
methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 55582309
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 3720705
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
1-(2-bromophenyl)-N-cyclopropyl-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 55733249
1-(2-ethylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51266510

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 42952700) is 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is COc1cccc(CN(C)C(=O)C2CC(=O)N(c3ccccc3Br)C2)c1OC.
What is the InChIKey of 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QFVVBZUJATVEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-23(12-14-7-6-10-18(27-2)20(14)28-3)21(26)15-11-19(25)24(13-15)17-9-5-4-8-16(17)22/h4-10,15H,11-13H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 447.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42952700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).