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

C19H17N3O5 — CID 108874874

IUPACmethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17N3O5/c1-27-18(25)14-8-4-5-9-15(14)21-19(26)20-10-11-22-16(23)12-6-2-3-7-13(12)17(22)24/h2-9H,10-11H2,1H3,(H2,20,21,26)
InChIKeyZNPBNZWKTPEJOZ-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.89
Rot. Bonds5

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

methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate (PubChem CID 108874874) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
PubChem CID108874874
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17N3O5/c1-27-18(25)14-8-4-5-9-15(14)21-19(26)20-10-11-22-16(23)12-6-2-3-7-13(12)17(22)24/h2-9H,10-11H2,1H3,(H2,20,21,26)
InChIKeyZNPBNZWKTPEJOZ-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

methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
CID 108889777
methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874981
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874812
1-(2,6-diethylphenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874868
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 48805192
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-hydroxy-5-methylphenyl)urea
CID 108874935
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
CID 170554504
methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 1112294
1-(3-chloro-2-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889330

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate (CID 108874874) is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate?
The InChIKey is ZNPBNZWKTPEJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-27-18(25)14-8-4-5-9-15(14)21-19(26)20-10-11-22-16(23)12-6-2-3-7-13(12)17(22)24/h2-9H,10-11H2,1H3,(H2,20,21,26).
What are the key properties of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate?
methyl 2-[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 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 108874874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).