ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate

C21H21N3O6 — CID 164762843

IUPACethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2cc(N)c(CCc3ccc(C(=O)OC)cc3N)cc2C1=O
InChIInChI=1S/C21H21N3O6/c1-3-30-21(28)24-18(25)14-8-12(17(23)10-15(14)19(24)26)6-4-11-5-7-13(9-16(11)22)20(27)29-2/h5,7-10H,3-4,6,22-23H2,1-2H3
InChIKeyXECNPPVNFHGJAY-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.18
Rot. Bonds5

About ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate

ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate (PubChem CID 164762843) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate
PubChem CID164762843
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Nameethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2cc(N)c(CCc3ccc(C(=O)OC)cc3N)cc2C1=O
InChIInChI=1S/C21H21N3O6/c1-3-30-21(28)24-18(25)14-8-12(17(23)10-15(14)19(24)26)6-4-11-5-7-13(9-16(11)22)20(27)29-2/h5,7-10H,3-4,6,22-23H2,1-2H3
InChIKeyXECNPPVNFHGJAY-UHFFFAOYSA-N
XLogP2.18
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-amino-4-pentylbenzoate
CID 86672311
propyl 3-amino-4-propylbenzoate
CID 175274272
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134648996
methyl 4-amino-3-(3-oxopropyl)benzoate
CID 134648414
methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate
CID 174315030
methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate
CID 139915806
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate
CID 82165879
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
methyl 3-amino-4-propoxybenzoate
CID 43380309

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate?
The IUPAC name of ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate (CID 164762843) is ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate?
The canonical SMILES for ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate is CCOC(=O)N1C(=O)c2cc(N)c(CCc3ccc(C(=O)OC)cc3N)cc2C1=O.
What is the InChIKey of ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate?
The InChIKey is XECNPPVNFHGJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-3-30-21(28)24-18(25)14-8-12(17(23)10-15(14)19(24)26)6-4-11-5-7-13(9-16(11)22)20(27)29-2/h5,7-10H,3-4,6,22-23H2,1-2H3.
What are the key properties of ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate?
ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate is sourced from PubChem (CID 164762843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).