[(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate

C17H18N2O2 — CID 5348658

IUPAC[(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate
SMILESCc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C17H18N2O2/c1-13-7-10-15(11-8-13)17(18)19-21-16(20)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H2,18,19)
InChIKeyCINSPYPEANYMCM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.79
Rot. Bonds5

About [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate

[(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate (PubChem CID 5348658) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate
PubChem CID5348658
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name[(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate
SMILESCc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C17H18N2O2/c1-13-7-10-15(11-8-13)17(18)19-21-16(20)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H2,18,19)
InChIKeyCINSPYPEANYMCM-UHFFFAOYSA-N
XLogP2.79
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate?
The IUPAC name of [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate (CID 5348658) is [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate.
What is the SMILES notation for [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate?
The canonical SMILES for [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate is Cc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1.
What is the InChIKey of [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate?
The InChIKey is CINSPYPEANYMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13-7-10-15(11-8-13)17(18)19-21-16(20)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H2,18,19).
What are the key properties of [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate?
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate has a molecular weight of 282.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-methylphenyl)methylidene]amino] 3-phenylpropanoate is sourced from PubChem (CID 5348658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).