1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C19H20BrN3O3 — CID 7544570

IUPAC1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1cccc(N2C[C@@H](NC(=O)Nc3ccc(Br)cc3C)CC2=O)c1
InChIInChI=1S/C19H20BrN3O3/c1-12-8-13(20)6-7-17(12)22-19(25)21-14-9-18(24)23(11-14)15-4-3-5-16(10-15)26-2/h3-8,10,14H,9,11H2,1-2H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyTZUVRESDWAZFJK-AWEZNQCLSA-N
MW418.29 g/mol
LogP3.69
Rot. Bonds4

About 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7544570) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7544570
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1cccc(N2C[C@@H](NC(=O)Nc3ccc(Br)cc3C)CC2=O)c1
InChIInChI=1S/C19H20BrN3O3/c1-12-8-13(20)6-7-17(12)22-19(25)21-14-9-18(24)23(11-14)15-4-3-5-16(10-15)26-2/h3-8,10,14H,9,11H2,1-2H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyTZUVRESDWAZFJK-AWEZNQCLSA-N
XLogP3.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564236
1-(4-bromo-2-methylphenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215623
1-(2,5-dimethylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544495
1-(2,5-dimethoxyphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544528
1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564231
1-(3,4-dimethylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544500
N-[3-[[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 18564245
N-[3-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7544617
1-(4-fluorophenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544338
1-(3,4-dimethoxyphenyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564233
1-(3-methoxyphenyl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513464
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7544570) is 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is COc1cccc(N2C[C@@H](NC(=O)Nc3ccc(Br)cc3C)CC2=O)c1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is TZUVRESDWAZFJK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-12-8-13(20)6-7-17(12)22-19(25)21-14-9-18(24)23(11-14)15-4-3-5-16(10-15)26-2/h3-8,10,14H,9,11H2,1-2H3,(H2,21,22,25)/t14-/m0/s1.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 418.29 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7544570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).