ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate

C20H22N2O4 — CID 4661420

IUPACethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C20H22N2O4/c1-4-26-20(25)16-10-5-6-11-17(16)22-19(24)14-8-7-9-15(12-14)21-18(23)13(2)3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyGTEPTVURJAWXAO-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate

ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate (PubChem CID 4661420) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
PubChem CID4661420
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C20H22N2O4/c1-4-26-20(25)16-10-5-6-11-17(16)22-19(24)14-8-7-9-15(12-14)21-18(23)13(2)3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyGTEPTVURJAWXAO-UHFFFAOYSA-N
XLogP3.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 6949581
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-[[2-(3-methoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
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ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
ethyl 2-[[3-(methylcarbamoylamino)phenyl]carbamoylamino]benzoate
CID 134104797
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-3-(propanoylamino)benzamide
CID 55840659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate (CID 4661420) is ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)C(C)C)c1.
What is the InChIKey of ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate?
The InChIKey is GTEPTVURJAWXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-26-20(25)16-10-5-6-11-17(16)22-19(24)14-8-7-9-15(12-14)21-18(23)13(2)3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate?
ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 4661420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).