butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate

C20H23N3O4 — CID 74267716

IUPACbutyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CON=C(N)c2ccccc2)cc1
InChIInChI=1S/C20H23N3O4/c1-2-3-13-26-20(25)16-9-11-17(12-10-16)22-18(24)14-27-23-19(21)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H2,21,23)(H,22,24)
InChIKeyANUZLUFYJFBGES-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.92
Rot. Bonds9

About butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate

butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate (PubChem CID 74267716) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
PubChem CID74267716
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namebutyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CON=C(N)c2ccccc2)cc1
InChIInChI=1S/C20H23N3O4/c1-2-3-13-26-20(25)16-9-11-17(12-10-16)22-18(24)14-27-23-19(21)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H2,21,23)(H,22,24)
InChIKeyANUZLUFYJFBGES-UHFFFAOYSA-N
XLogP2.92
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[2-[(Z)-benzylideneamino]oxyacetyl]amino]benzoate
CID 7644073
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-[4-(difluoromethoxy)phenyl]acetamide
CID 18228701
butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
2-[(E)-[amino(phenyl)methylidene]amino]oxy-N-(3,5-dimethylphenyl)acetamide
CID 7613256
(111C)butyl benzoate
CID 11994383
2-[(Z)-[amino-(4-chlorophenyl)methylidene]amino]oxy-N-(4-ethylphenyl)acetamide
CID 18292830
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111
butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate
CID 55326461
[(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate
CID 59542877
butyl 4-[(2-indol-1-ylacetyl)amino]benzoate
CID 4606579
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate (CID 74267716) is butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CON=C(N)c2ccccc2)cc1.
What is the InChIKey of butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate?
The InChIKey is ANUZLUFYJFBGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-3-13-26-20(25)16-9-11-17(12-10-16)22-18(24)14-27-23-19(21)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate?
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate is sourced from PubChem (CID 74267716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).