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

C19H20BrN3O2 — CID 7543479

IUPAC1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)Nc3ccc(Br)cc3)CC2=O)cc1C
InChIInChI=1S/C19H20BrN3O2/c1-12-3-8-17(9-13(12)2)23-11-16(10-18(23)24)22-19(25)21-15-6-4-14(20)5-7-15/h3-9,16H,10-11H2,1-2H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyAVSZSUZVHQKTGR-INIZCTEOSA-N
MW402.29 g/mol
LogP3.99
Rot. Bonds3

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

1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7543479) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7543479
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)Nc3ccc(Br)cc3)CC2=O)cc1C
InChIInChI=1S/C19H20BrN3O2/c1-12-3-8-17(9-13(12)2)23-11-16(10-18(23)24)22-19(25)21-15-6-4-14(20)5-7-15/h3-9,16H,10-11H2,1-2H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyAVSZSUZVHQKTGR-INIZCTEOSA-N
XLogP3.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564143
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 18564184
1-(4-anilinophenyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969649
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 43969606
1-(3,4-dichlorophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543572
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7552537
1-(4-bromophenyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513457
1-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564279
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 43970488
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543642
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 7543680
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7244326

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7543479) is 1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2C[C@@H](NC(=O)Nc3ccc(Br)cc3)CC2=O)cc1C.
What is the InChIKey of 1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is AVSZSUZVHQKTGR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-12-3-8-17(9-13(12)2)23-11-16(10-18(23)24)22-19(25)21-15-6-4-14(20)5-7-15/h3-9,16H,10-11H2,1-2H3,(H2,21,22,25)/t16-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 402.29 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7543479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).