1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea

C20H20BrN3O3 — CID 108890011

IUPAC1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C20H20BrN3O3/c1-13-4-2-5-14(10-13)12-23-20(27)22-8-3-9-24-18(25)16-7-6-15(21)11-17(16)19(24)26/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,22,23,27)
InChIKeyKJUWUOTYBYGUNY-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.24
Rot. Bonds6

About 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea (PubChem CID 108890011) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea
PubChem CID108890011
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C20H20BrN3O3/c1-13-4-2-5-14(10-13)12-23-20(27)22-8-3-9-24-18(25)16-7-6-15(21)11-17(16)19(24)26/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,22,23,27)
InChIKeyKJUWUOTYBYGUNY-UHFFFAOYSA-N
XLogP3.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.24
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'}

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Related Compounds

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108890008
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-methylpropyl)urea
CID 108889727
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea
CID 108890031
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(3-butoxypropyl)urea
CID 108889738
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
CID 108889921
2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid
CID 108889840
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108889918
methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
CID 108889777

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea?
The IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea (CID 108890011) is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea?
The canonical SMILES for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea is Cc1cccc(CNC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)c1.
What is the InChIKey of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea?
The InChIKey is KJUWUOTYBYGUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-13-4-2-5-14(10-13)12-23-20(27)22-8-3-9-24-18(25)16-7-6-15(21)11-17(16)19(24)26/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,22,23,27).
What are the key properties of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea?
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea has a molecular weight of 430.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea is sourced from PubChem (CID 108890011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).