2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid

C20H18BrN3O5 — CID 108889840

IUPAC2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C20H18BrN3O5/c21-13-4-7-15-16(11-13)19(28)24(18(15)27)9-1-8-22-20(29)23-14-5-2-12(3-6-14)10-17(25)26/h2-7,11H,1,8-10H2,(H,25,26)(H2,22,23,29)
InChIKeyXLJURECPHGDMNF-UHFFFAOYSA-N
MW460.28 g/mol
LogP2.88
Rot. Bonds7

About 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid

2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid (PubChem CID 108889840) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid
PubChem CID108889840
Molecular FormulaC20H18BrN3O5
Molecular Weight460.28 g/mol
Exact Mass459.04
IUPAC Name2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C20H18BrN3O5/c21-13-4-7-15-16(11-13)19(28)24(18(15)27)9-1-8-22-20(29)23-14-5-2-12(3-6-14)10-17(25)26/h2-7,11H,1,8-10H2,(H,25,26)(H2,22,23,29)
InChIKeyXLJURECPHGDMNF-UHFFFAOYSA-N
XLogP2.88
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)phenyl]urea
CID 108889995
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-(2-tert-butylphenyl)urea
CID 108889921
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-butan-2-ylurea
CID 108889731
methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
CID 108889777
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108889918
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-[(3-methylphenyl)methyl]urea
CID 108890011

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid (CID 108889840) is 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid?
The InChIKey is XLJURECPHGDMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c21-13-4-7-15-16(11-13)19(28)24(18(15)27)9-1-8-22-20(29)23-14-5-2-12(3-6-14)10-17(25)26/h2-7,11H,1,8-10H2,(H,25,26)(H2,22,23,29).
What are the key properties of 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid?
2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid has a molecular weight of 460.28 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 108889840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).