[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate

C17H17ClN2O3 — CID 3646582

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate
SMILESCc1cccc(OC(C)C(=O)ON=C(N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN2O3/c1-11-4-3-5-15(10-11)22-12(2)17(21)23-20-16(19)13-6-8-14(18)9-7-13/h3-10,12H,1-2H3,(H2,19,20)
InChIKeyXFHUWTVHOONOIL-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.28
Rot. Bonds5

About [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate

[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate (PubChem CID 3646582) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate
PubChem CID3646582
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate
SMILESCc1cccc(OC(C)C(=O)ON=C(N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN2O3/c1-11-4-3-5-15(10-11)22-12(2)17(21)23-20-16(19)13-6-8-14(18)9-7-13/h3-10,12H,1-2H3,(H2,19,20)
InChIKeyXFHUWTVHOONOIL-UHFFFAOYSA-N
XLogP3.28
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.28
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

[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate
CID 28922582
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848
[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343568
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343565
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
(2S)-N-[(4-chlorophenyl)methylideneamino]-2-(3-methylphenoxy)propanamide
CID 727867
tert-butyl 2-(3-methylphenoxy)propanoate
CID 66337727
[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate
CID 6343633
[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate
CID 2913540
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952954
1-amino-3-(3-methylphenoxy)butan-2-one
CID 82401994

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate (CID 3646582) is [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate is Cc1cccc(OC(C)C(=O)ON=C(N)c2ccc(Cl)cc2)c1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate?
The InChIKey is XFHUWTVHOONOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-11-4-3-5-15(10-11)22-12(2)17(21)23-20-16(19)13-6-8-14(18)9-7-13/h3-10,12H,1-2H3,(H2,19,20).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate?
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate has a molecular weight of 332.79 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate is sourced from PubChem (CID 3646582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).