(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C21H20N2O6 — CID 55634608

IUPAC(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCc3cccc(C(N)=O)c3)cc2C1=O
InChIInChI=1S/C21H20N2O6/c1-28-9-3-8-23-19(25)16-7-6-15(11-17(16)20(23)26)21(27)29-12-13-4-2-5-14(10-13)18(22)24/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,22,24)
InChIKeyPQGXJWNSIVIQMX-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.77
Rot. Bonds8

About (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55634608) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID55634608
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCc3cccc(C(N)=O)c3)cc2C1=O
InChIInChI=1S/C21H20N2O6/c1-28-9-3-8-23-19(25)16-7-6-15(11-17(16)20(23)26)21(27)29-12-13-4-2-5-14(10-13)18(22)24/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,22,24)
InChIKeyPQGXJWNSIVIQMX-UHFFFAOYSA-N
XLogP1.77
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 26962004
(4-cyanophenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2687440
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738407
[2-(2-acetylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178780
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42986506
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639444
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639445
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55355976
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178785
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 55634608) is (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCc3cccc(C(N)=O)c3)cc2C1=O.
What is the InChIKey of (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PQGXJWNSIVIQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-28-9-3-8-23-19(25)16-7-6-15(11-17(16)20(23)26)21(27)29-12-13-4-2-5-14(10-13)18(22)24/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,22,24).
What are the key properties of (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55634608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).