[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate

C17H18N2O3 — CID 28922582

IUPAC[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate
SMILESCc1cccc(/C(N)=N\OC(=O)[C@H](C)Oc2ccccc2)c1
InChIInChI=1S/C17H18N2O3/c1-12-7-6-8-14(11-12)16(18)19-22-17(20)13(2)21-15-9-4-3-5-10-15/h3-11,13H,1-2H3,(H2,18,19)/t13-/m0/s1
InChIKeyUKZRKUPNBNBENA-ZDUSSCGKSA-N
MW298.34 g/mol
LogP2.63
Rot. Bonds5

About [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate

[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate (PubChem CID 28922582) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate.

Molecular Properties

Compound Name[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate
PubChem CID28922582
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate
SMILESCc1cccc(/C(N)=N\OC(=O)[C@H](C)Oc2ccccc2)c1
InChIInChI=1S/C17H18N2O3/c1-12-7-6-8-14(11-12)16(18)19-22-17(20)13(2)21-15-9-4-3-5-10-15/h3-11,13H,1-2H3,(H2,18,19)/t13-/m0/s1
InChIKeyUKZRKUPNBNBENA-ZDUSSCGKSA-N
XLogP2.63
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate
CID 3646582
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[[amino-(3-methylphenyl)methylidene]amino] N-phenylcarbamate
CID 71329912
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343565
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952954
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
CID 6851021
[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate
CID 2961106
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 6297695
tert-butyl 2-(3-methylphenoxy)propanoate
CID 66337727

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate?
The IUPAC name of [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate (CID 28922582) is [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate.
What is the SMILES notation for [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate?
The canonical SMILES for [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate is Cc1cccc(/C(N)=N\OC(=O)[C@H](C)Oc2ccccc2)c1.
What is the InChIKey of [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate?
The InChIKey is UKZRKUPNBNBENA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-7-6-8-14(11-12)16(18)19-22-17(20)13(2)21-15-9-4-3-5-10-15/h3-11,13H,1-2H3,(H2,18,19)/t13-/m0/s1.
What are the key properties of [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate?
[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate has a molecular weight of 298.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate is sourced from PubChem (CID 28922582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).