[[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate

C19H16ClN3O4 — CID 2204068

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESNC(=NOC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4/c20-13-9-7-12(8-10-13)17(21)22-27-16(24)6-3-11-23-18(25)14-4-1-2-5-15(14)19(23)26/h1-2,4-5,7-10H,3,6,11H2,(H2,21,22)
InChIKeyZEGWYMZLIHCZMM-UHFFFAOYSA-N
MW385.81 g/mol
LogP2.58
Rot. Bonds6

About [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate

[[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 2204068) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID2204068
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESNC(=NOC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4/c20-13-9-7-12(8-10-13)17(21)22-27-16(24)6-3-11-23-18(25)14-4-1-2-5-15(14)19(23)26/h1-2,4-5,7-10H,3,6,11H2,(H2,21,22)
InChIKeyZEGWYMZLIHCZMM-UHFFFAOYSA-N
XLogP2.58
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 2204068) is [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate is NC(=NOC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is ZEGWYMZLIHCZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c20-13-9-7-12(8-10-13)17(21)22-27-16(24)6-3-11-23-18(25)14-4-1-2-5-15(14)19(23)26/h1-2,4-5,7-10H,3,6,11H2,(H2,21,22).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 385.81 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 2204068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).