1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

C20H22BrN3O2 — CID 112824889

IUPAC1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C20H22BrN3O2/c1-14-10-17(21)7-8-18(14)23-20(26)22-12-15-4-2-5-16(11-15)13-24-9-3-6-19(24)25/h2,4-5,7-8,10-11H,3,6,9,12-13H2,1H3,(H2,22,23,26)
InChIKeyLPYBULIAKUAYMK-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.20
Rot. Bonds5

About 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (PubChem CID 112824889) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
PubChem CID112824889
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C20H22BrN3O2/c1-14-10-17(21)7-8-18(14)23-20(26)22-12-15-4-2-5-16(11-15)13-24-9-3-6-19(24)25/h2,4-5,7-8,10-11H,3,6,9,12-13H2,1H3,(H2,22,23,26)
InChIKeyLPYBULIAKUAYMK-UHFFFAOYSA-N
XLogP4.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825436
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78890661
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 60583834
5-amino-2-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 120621582
N-cyclopropyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoylamino]benzamide
CID 112825341
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 78890483
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
2,5-dimethyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]furan-3-carboxamide
CID 86981622
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 86880052
1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100710403

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (CID 112824889) is 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is Cc1cc(Br)ccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is LPYBULIAKUAYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-14-10-17(21)7-8-18(14)23-20(26)22-12-15-4-2-5-16(11-15)13-24-9-3-6-19(24)25/h2,4-5,7-8,10-11H,3,6,9,12-13H2,1H3,(H2,22,23,26).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 416.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 112824889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).