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

C17H18N2O2 — CID 2888204

IUPAC[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
SMILESCc1cccc(C(N)=NOC(=O)CCc2ccccc2)c1
InChIInChI=1S/C17H18N2O2/c1-13-6-5-9-15(12-13)17(18)19-21-16(20)11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19)
InChIKeyYZQZHGNONFWXCD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.79
Rot. Bonds5

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

[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate (PubChem CID 2888204) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is [[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate.

Molecular Properties

Compound Name[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
PubChem CID2888204
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
SMILESCc1cccc(C(N)=NOC(=O)CCc2ccccc2)c1
InChIInChI=1S/C17H18N2O2/c1-13-6-5-9-15(12-13)17(18)19-21-16(20)11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19)
InChIKeyYZQZHGNONFWXCD-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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Related Compounds

[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 6297695
[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2960881
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
(benzhydrylideneamino) 3-phenylpropanoate
CID 91344070
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
[[amino-(3-methylphenyl)methylidene]amino] N-phenylcarbamate
CID 71329912
[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate
CID 28922582
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
[(Z)-[amino-(3-methylphenyl)methylidene]amino] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
CID 8835441
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate?
The IUPAC name of [[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate (CID 2888204) is [[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate.
What is the SMILES notation for [[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate?
The canonical SMILES for [[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate is Cc1cccc(C(N)=NOC(=O)CCc2ccccc2)c1.
What is the InChIKey of [[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate?
The InChIKey is YZQZHGNONFWXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13-6-5-9-15(12-13)17(18)19-21-16(20)11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19).
What are the key properties of [[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate?
[[amino-(3-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 [[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate is sourced from PubChem (CID 2888204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).