butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate

C20H23N3O4 — CID 108514704

IUPACbutyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1cc(C)ccc1N
InChIInChI=1S/C20H23N3O4/c1-3-4-11-27-20(26)14-7-5-6-8-16(14)22-18(24)19(25)23-17-12-13(2)9-10-15(17)21/h5-10,12H,3-4,11,21H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyOBDFOTVKXMLRHU-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.11
Rot. Bonds6

About butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate

butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108514704) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108514704
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namebutyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1cc(C)ccc1N
InChIInChI=1S/C20H23N3O4/c1-3-4-11-27-20(26)14-7-5-6-8-16(14)22-18(24)19(25)23-17-12-13(2)9-10-15(17)21/h5-10,12H,3-4,11,21H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyOBDFOTVKXMLRHU-UHFFFAOYSA-N
XLogP3.11
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108501953
butyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoacetyl]amino]benzoate
CID 108514593
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514644
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620
butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108514607
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate
CID 108514685
butyl 2-[[2-(N-ethylanilino)-2-oxoacetyl]amino]benzoate
CID 108514559
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate (CID 108514704) is butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1cc(C)ccc1N.
What is the InChIKey of butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is OBDFOTVKXMLRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-4-11-27-20(26)14-7-5-6-8-16(14)22-18(24)19(25)23-17-12-13(2)9-10-15(17)21/h5-10,12H,3-4,11,21H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate?
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108514704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).