[(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate

C20H23N3O4 — CID 8835441

IUPAC[(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
SMILESCc1cccc(/C(N)=N/OC(=O)CCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C20H23N3O4/c1-13-6-4-7-14(12-13)18(21)22-27-17(24)10-5-11-23-19(25)15-8-2-3-9-16(15)20(23)26/h2-4,6-7,12,15-16H,5,8-11H2,1H3,(H2,21,22)/t15-,16-/m0/s1
InChIKeyGMHRJCOCCVSMND-HOTGVXAUSA-N
MW369.42 g/mol
LogP1.89
Rot. Bonds6

About [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate

[(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate (PubChem CID 8835441) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
PubChem CID8835441
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
SMILESCc1cccc(/C(N)=N/OC(=O)CCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C20H23N3O4/c1-13-6-4-7-14(12-13)18(21)22-27-17(24)10-5-11-23-19(25)15-8-2-3-9-16(15)20(23)26/h2-4,6-7,12,15-16H,5,8-11H2,1H3,(H2,21,22)/t15-,16-/m0/s1
InChIKeyGMHRJCOCCVSMND-HOTGVXAUSA-N
XLogP1.89
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.89
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
CID 8835474
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
CID 8835508
[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2960881
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8816500
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate
CID 22108794
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)butanamide
CID 8817000
[2-(3-fluorophenyl)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8675806
[2-(3-fluorophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8675803
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The IUPAC name of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate (CID 8835441) is [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate.
What is the SMILES notation for [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The canonical SMILES for [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate is Cc1cccc(/C(N)=N/OC(=O)CCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1.
What is the InChIKey of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The InChIKey is GMHRJCOCCVSMND-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13-6-4-7-14(12-13)18(21)22-27-17(24)10-5-11-23-19(25)15-8-2-3-9-16(15)20(23)26/h2-4,6-7,12,15-16H,5,8-11H2,1H3,(H2,21,22)/t15-,16-/m0/s1.
What are the key properties of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
[(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate has a molecular weight of 369.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate is sourced from PubChem (CID 8835441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).