ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate

C25H22N2O3 — CID 139801262

IUPACethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)cc1NC
InChIInChI=1S/C25H22N2O3/c1-3-30-25(29)21-11-7-8-12-22(21)27-24(28)20-16-15-19(17-23(20)26-2)14-13-18-9-5-4-6-10-18/h4-12,15-17,26H,3H2,1-2H3,(H,27,28)
InChIKeySGYXDYGEKBGJAT-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.56
Rot. Bonds5

About ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate

ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate (PubChem CID 139801262) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate
PubChem CID139801262
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Nameethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)cc1NC
InChIInChI=1S/C25H22N2O3/c1-3-30-25(29)21-11-7-8-12-22(21)27-24(28)20-16-15-19(17-23(20)26-2)14-13-18-9-5-4-6-10-18/h4-12,15-17,26H,3H2,1-2H3,(H,27,28)
InChIKeySGYXDYGEKBGJAT-UHFFFAOYSA-N
XLogP4.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate (CID 139801262) is ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)cc1NC.
What is the InChIKey of ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate?
The InChIKey is SGYXDYGEKBGJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-3-30-25(29)21-11-7-8-12-22(21)27-24(28)20-16-15-19(17-23(20)26-2)14-13-18-9-5-4-6-10-18/h4-12,15-17,26H,3H2,1-2H3,(H,27,28).
What are the key properties of ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate?
ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate is sourced from PubChem (CID 139801262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).