[[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate

C18H20N2O3 — CID 2238445

IUPAC[[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate
SMILESCc1ccc(C(N)=NOC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3/c1-14-9-11-15(12-10-14)18(19)20-23-17(21)8-5-13-22-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,19,20)
InChIKeyFGUWPPAYYOPRSF-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.02
Rot. Bonds7

About [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate

[[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate (PubChem CID 2238445) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate.

Molecular Properties

Compound Name[[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate
PubChem CID2238445
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate
SMILESCc1ccc(C(N)=NOC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3/c1-14-9-11-15(12-10-14)18(19)20-23-17(21)8-5-13-22-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,19,20)
InChIKeyFGUWPPAYYOPRSF-UHFFFAOYSA-N
XLogP3.02
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(phenyl)methylidene]amino] 4-phenoxybutanoate
CID 2195339
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[(Z)-1-(4-methylphenyl)ethylideneamino] 2-phenoxyacetate
CID 5398505
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane
CID 172938201
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-methoxy-N'-[2-(4-methylphenoxy)ethoxy]benzenecarboximidamide
CID 60522448
propan-2-yl 4-phenoxybutanoate
CID 71627864
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate?
The IUPAC name of [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate (CID 2238445) is [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate.
What is the SMILES notation for [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate?
The canonical SMILES for [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate is Cc1ccc(C(N)=NOC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate?
The InChIKey is FGUWPPAYYOPRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-14-9-11-15(12-10-14)18(19)20-23-17(21)8-5-13-22-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,19,20).
What are the key properties of [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate?
[[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate has a molecular weight of 312.37 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate is sourced from PubChem (CID 2238445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).