1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea

C19H18BrN3O3 — CID 108889613

IUPAC1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCc1cc(NC(=O)NCCCN2C(=O)c3ccccc3C2=O)ccc1Br
InChIInChI=1S/C19H18BrN3O3/c1-12-11-13(7-8-16(12)20)22-19(26)21-9-4-10-23-17(24)14-5-2-3-6-15(14)18(23)25/h2-3,5-8,11H,4,9-10H2,1H3,(H2,21,22,26)
InChIKeyYLLYMINHZUYRRG-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea

1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108889613) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108889613
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCc1cc(NC(=O)NCCCN2C(=O)c3ccccc3C2=O)ccc1Br
InChIInChI=1S/C19H18BrN3O3/c1-12-11-13(7-8-16(12)20)22-19(26)21-9-4-10-23-17(24)14-5-2-3-6-15(14)18(23)25/h2-3,5-8,11H,4,9-10H2,1H3,(H2,21,22,26)
InChIKeyYLLYMINHZUYRRG-UHFFFAOYSA-N
XLogP3.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea
CID 108889428
1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
CID 111810630
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259078
1-(3-chloro-2-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889330
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-methoxyethyl)urea
CID 108889356
2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid
CID 108889840
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108889995
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
1-(3-chloro-4-fluorophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875010
1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890272
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
CID 108889921

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (CID 108889613) is 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is Cc1cc(NC(=O)NCCCN2C(=O)c3ccccc3C2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is YLLYMINHZUYRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-12-11-13(7-8-16(12)20)22-19(26)21-9-4-10-23-17(24)14-5-2-3-6-15(14)18(23)25/h2-3,5-8,11H,4,9-10H2,1H3,(H2,21,22,26).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 416.28 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108889613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).