1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

C18H18BrN3O2 — CID 7513862

IUPAC1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)Nc3cccc(Br)c3)CC2=O)cc1
InChIInChI=1S/C18H18BrN3O2/c1-12-5-7-16(8-6-12)22-11-15(10-17(22)23)21-18(24)20-14-4-2-3-13(19)9-14/h2-9,15H,10-11H2,1H3,(H2,20,21,24)/t15-/m0/s1
InChIKeyMIYSPMXTYPUTIL-HNNXBMFYSA-N
MW388.27 g/mol
LogP3.68
Rot. Bonds3

About 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7513862) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7513862
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)Nc3cccc(Br)c3)CC2=O)cc1
InChIInChI=1S/C18H18BrN3O2/c1-12-5-7-16(8-6-12)22-11-15(10-17(22)23)21-18(24)20-14-4-2-3-13(19)9-14/h2-9,15H,10-11H2,1H3,(H2,20,21,24)/t15-/m0/s1
InChIKeyMIYSPMXTYPUTIL-HNNXBMFYSA-N
XLogP3.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylphenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513840
1-(3-bromophenyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564439
1-(4-bromophenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564143
1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 16819700
1-(3-bromophenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128706
1-(4-anilinophenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969485
1-(4-methylphenyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969282
1-(3,4-dichlorophenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969456
1-(4-bromo-2-fluorophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7209161
1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 7546263
1-(3-fluoro-4-methylphenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969471
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7548160

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7513862) is 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2C[C@@H](NC(=O)Nc3cccc(Br)c3)CC2=O)cc1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is MIYSPMXTYPUTIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-12-5-7-16(8-6-12)22-11-15(10-17(22)23)21-18(24)20-14-4-2-3-13(19)9-14/h2-9,15H,10-11H2,1H3,(H2,20,21,24)/t15-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 388.27 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7513862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).