[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C18H18ClN3O4 — CID 8816500

IUPAC[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESN/C(=N/OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c19-12-7-5-11(6-8-12)16(20)21-26-15(23)9-10-22-17(24)13-3-1-2-4-14(13)18(22)25/h1-2,5-8,13-14H,3-4,9-10H2,(H2,20,21)/t13-,14+
InChIKeyVTILCLMJLJSYIJ-OKILXGFUSA-N
MW375.81 g/mol
LogP1.84
Rot. Bonds5

About [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8816500) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8816500
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESN/C(=N/OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c19-12-7-5-11(6-8-12)16(20)21-26-15(23)9-10-22-17(24)13-3-1-2-4-14(13)18(22)25/h1-2,5-8,13-14H,3-4,9-10H2,(H2,20,21)/t13-,14+
InChIKeyVTILCLMJLJSYIJ-OKILXGFUSA-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 ≤ 500375.81
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': '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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Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 8816500) is [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is N/C(=N/OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is VTILCLMJLJSYIJ-OKILXGFUSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-12-7-5-11(6-8-12)16(20)21-26-15(23)9-10-22-17(24)13-3-1-2-4-14(13)18(22)25/h1-2,5-8,13-14H,3-4,9-10H2,(H2,20,21)/t13-,14+.
What are the key properties of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 375.81 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 [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8816500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).