methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate

C20H18BrN3O5 — CID 108889777

IUPACmethyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C20H18BrN3O5/c1-29-19(27)14-5-2-3-6-16(14)23-20(28)22-9-4-10-24-17(25)13-8-7-12(21)11-15(13)18(24)26/h2-3,5-8,11H,4,9-10H2,1H3,(H2,22,23,28)
InChIKeyRETQKWXPDHZQDN-UHFFFAOYSA-N
MW460.28 g/mol
LogP3.04
Rot. Bonds6

About methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate

methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate (PubChem CID 108889777) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
PubChem CID108889777
Molecular FormulaC20H18BrN3O5
Molecular Weight460.28 g/mol
Exact Mass459.04
IUPAC Namemethyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C20H18BrN3O5/c1-29-19(27)14-5-2-3-6-16(14)23-20(28)22-9-4-10-24-17(25)13-8-7-12(21)11-15(13)18(24)26/h2-3,5-8,11H,4,9-10H2,1H3,(H2,22,23,28)
InChIKeyRETQKWXPDHZQDN-UHFFFAOYSA-N
XLogP3.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-tert-butylphenyl)urea
CID 108889921
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874874
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-(2-methylpropyl)urea
CID 108889727
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-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108889964
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-[3-(diethylamino)propyl]urea
CID 108889863
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108890008
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 methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate (CID 108889777) is methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate?
The InChIKey is RETQKWXPDHZQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c1-29-19(27)14-5-2-3-6-16(14)23-20(28)22-9-4-10-24-17(25)13-8-7-12(21)11-15(13)18(24)26/h2-3,5-8,11H,4,9-10H2,1H3,(H2,22,23,28).
What are the key properties of methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate?
methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate has a molecular weight of 460.28 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate is sourced from PubChem (CID 108889777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).