[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate

C17H18N2O3 — CID 23999522

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H18N2O3/c1-12-2-4-13(5-3-12)10-19-16(20)11-22-17(21)14-6-8-15(18)9-7-14/h2-9H,10-11,18H2,1H3,(H,19,20)
InChIKeyDBHJVGHOEXVSKW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.05
Rot. Bonds5

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate (PubChem CID 23999522) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
PubChem CID23999522
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H18N2O3/c1-12-2-4-13(5-3-12)10-19-16(20)11-22-17(21)14-6-8-15(18)9-7-14/h2-9H,10-11,18H2,1H3,(H,19,20)
InChIKeyDBHJVGHOEXVSKW-UHFFFAOYSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519187
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521886
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796124
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7472867
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535459
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582048
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate (CID 23999522) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate is Cc1ccc(CNC(=O)COC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate?
The InChIKey is DBHJVGHOEXVSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-2-4-13(5-3-12)10-19-16(20)11-22-17(21)14-6-8-15(18)9-7-14/h2-9H,10-11,18H2,1H3,(H,19,20).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate has a molecular weight of 298.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 23999522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).