ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate

C17H18N2O3 — CID 154574450

IUPACethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)c2cccc(N)c2)c1
InChIInChI=1S/C17H18N2O3/c1-3-22-17(21)13-8-7-11(2)15(10-13)19-16(20)12-5-4-6-14(18)9-12/h4-10H,3,18H2,1-2H3,(H,19,20)
InChIKeyLOORMSMHYZCVEB-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.01
Rot. Bonds4

About ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate

ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate (PubChem CID 154574450) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate
PubChem CID154574450
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nameethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)c2cccc(N)c2)c1
InChIInChI=1S/C17H18N2O3/c1-3-22-17(21)13-8-7-11(2)15(10-13)19-16(20)12-5-4-6-14(18)9-12/h4-10H,3,18H2,1-2H3,(H,19,20)
InChIKeyLOORMSMHYZCVEB-UHFFFAOYSA-N
XLogP3.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.01
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

ethyl 4-methyl-3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704068
ethyl 3-[(3-fluoro-4-methoxybenzoyl)amino]-4-methylbenzoate
CID 100612781
3-amino-N-(2-methyl-5-sulfamoylphenyl)benzamide
CID 43710895
(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate
CID 1218695
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
methyl 4-methyl-3-[[3-(methylsulfonylmethyl)benzoyl]amino]benzoate
CID 7669541
1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide
CID 139753100
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
ethyl 3-[[2-(4-ethylphenyl)acetyl]amino]-4-methylbenzoate
CID 100545556
3-[[3-[(5-carboxylato-2-methylphenyl)carbamoyl]benzoyl]amino]-4-methylbenzoate
CID 6982314
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate (CID 154574450) is ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=O)c2cccc(N)c2)c1.
What is the InChIKey of ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate?
The InChIKey is LOORMSMHYZCVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-3-22-17(21)13-8-7-11(2)15(10-13)19-16(20)12-5-4-6-14(18)9-12/h4-10H,3,18H2,1-2H3,(H,19,20).
What are the key properties of ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate?
ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate has a molecular weight of 298.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate is sourced from PubChem (CID 154574450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).