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

C19H27BrN4O3 — CID 108889863

IUPAC1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
SMILESCCN(CC)CCCNC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C19H27BrN4O3/c1-3-23(4-2)11-5-9-21-19(27)22-10-6-12-24-17(25)15-8-7-14(20)13-16(15)18(24)26/h7-8,13H,3-6,9-12H2,1-2H3,(H2,21,22,27)
InChIKeyWZSHQCRHYVBAFB-UHFFFAOYSA-N
MW439.35 g/mol
LogP2.47
Rot. Bonds10

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

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea (PubChem CID 108889863) has the molecular formula C19H27BrN4O3 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea.

Molecular Properties

Compound Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
PubChem CID108889863
Molecular FormulaC19H27BrN4O3
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
SMILESCCN(CC)CCCNC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C19H27BrN4O3/c1-3-23(4-2)11-5-9-21-19(27)22-10-6-12-24-17(25)15-8-7-14(20)13-16(15)18(24)26/h7-8,13H,3-6,9-12H2,1-2H3,(H2,21,22,27)
InChIKeyWZSHQCRHYVBAFB-UHFFFAOYSA-N
XLogP2.47
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)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-(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-(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-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108890008
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea
CID 108890011
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
CID 108889921
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea
CID 108890031
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-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108889918

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea?
The IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea (CID 108889863) is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea.
What is the SMILES notation for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea?
The canonical SMILES for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea is CCN(CC)CCCNC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea?
The InChIKey is WZSHQCRHYVBAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O3/c1-3-23(4-2)11-5-9-21-19(27)22-10-6-12-24-17(25)15-8-7-14(20)13-16(15)18(24)26/h7-8,13H,3-6,9-12H2,1-2H3,(H2,21,22,27).
What are the key properties of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea?
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea has a molecular weight of 439.35 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea is sourced from PubChem (CID 108889863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).