methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate

C19H17N3O5 — CID 108874981

IUPACmethyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17N3O5/c1-27-18(25)12-6-8-13(9-7-12)21-19(26)20-10-11-22-16(23)14-4-2-3-5-15(14)17(22)24/h2-9H,10-11H2,1H3,(H2,20,21,26)
InChIKeyRPNDNRUONDYECM-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.89
Rot. Bonds5

About methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate

methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate (PubChem CID 108874981) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
PubChem CID108874981
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Namemethyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17N3O5/c1-27-18(25)12-6-8-13(9-7-12)21-19(26)20-10-11-22-16(23)14-4-2-3-5-15(14)17(22)24/h2-9H,10-11H2,1H3,(H2,20,21,26)
InChIKeyRPNDNRUONDYECM-UHFFFAOYSA-N
XLogP1.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874874
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259078
methyl 4-[2-(2-methylphenyl)ethylcarbamoylamino]benzoate
CID 108899743
1-(3-chloro-4-fluorophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875010
1-(2,6-diethylphenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874868
1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea
CID 113082169
1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874812
methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate
CID 134963122
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate (CID 108874981) is methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate?
The InChIKey is RPNDNRUONDYECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-27-18(25)12-6-8-13(9-7-12)21-19(26)20-10-11-22-16(23)14-4-2-3-5-15(14)17(22)24/h2-9H,10-11H2,1H3,(H2,20,21,26).
What are the key properties of methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate?
methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate has a molecular weight of 367.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 108874981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).