[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate

C19H17N3O4 — CID 2960881

IUPAC[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cccc(C(N)=NOC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H17N3O4/c1-12-5-4-6-13(11-12)17(20)21-26-16(23)9-10-22-18(24)14-7-2-3-8-15(14)19(22)25/h2-8,11H,9-10H2,1H3,(H2,20,21)
InChIKeyZUQBJSNKEAJZBK-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.84
Rot. Bonds5

About [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate

[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2960881) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2960881
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cccc(C(N)=NOC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H17N3O4/c1-12-5-4-6-13(11-12)17(20)21-26-16(23)9-10-22-18(24)14-7-2-3-8-15(14)19(22)25/h2-8,11H,9-10H2,1H3,(H2,20,21)
InChIKeyZUQBJSNKEAJZBK-UHFFFAOYSA-N
XLogP1.84
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
[(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
CID 8835441
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 6297695
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
CID 1194995
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
[[amino-(3-methylphenyl)methylidene]amino] N-phenylcarbamate
CID 71329912
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
(2-oxo-1,2-diphenylethyl) 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375209
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3886159
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 2960881) is [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate is Cc1cccc(C(N)=NOC(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is ZUQBJSNKEAJZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-5-4-6-13(11-12)17(20)21-26-16(23)9-10-22-18(24)14-7-2-3-8-15(14)19(22)25/h2-8,11H,9-10H2,1H3,(H2,20,21).
What are the key properties of [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 351.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2960881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).