2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate

C20H15N3O5 — CID 2548735

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H15N3O5/c21-10-9-17(24)22-14-7-5-13(6-8-14)20(27)28-12-11-23-18(25)15-3-1-2-4-16(15)19(23)26/h1-8H,9,11-12H2,(H,22,24)
InChIKeyXWRVPAAPPAUUQX-UHFFFAOYSA-N
MW377.36 g/mol
LogP1.99
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2548735) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2548735
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H15N3O5/c21-10-9-17(24)22-14-7-5-13(6-8-14)20(27)28-12-11-23-18(25)15-3-1-2-4-16(15)19(23)26/h1-8H,9,11-12H2,(H,22,24)
InChIKeyXWRVPAAPPAUUQX-UHFFFAOYSA-N
XLogP1.99
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108922697
2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19171665
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2124108
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate (CID 2548735) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is XWRVPAAPPAUUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c21-10-9-17(24)22-14-7-5-13(6-8-14)20(27)28-12-11-23-18(25)15-3-1-2-4-16(15)19(23)26/h1-8H,9,11-12H2,(H,22,24).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 377.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2548735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).