diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate

C25H31N3O6 — CID 55436811

IUPACdiethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NCC(=O)Nc2ccccc2C(=O)NCC(C)C)cc(C(=O)OCC)c1
InChIInChI=1S/C25H31N3O6/c1-5-33-24(31)17-11-18(25(32)34-6-2)13-19(12-17)26-15-22(29)28-21-10-8-7-9-20(21)23(30)27-14-16(3)4/h7-13,16,26H,5-6,14-15H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyNPFVSJGEDSHSME-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.48
Rot. Bonds11

About diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55436811) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
PubChem CID55436811
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Namediethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NCC(=O)Nc2ccccc2C(=O)NCC(C)C)cc(C(=O)OCC)c1
InChIInChI=1S/C25H31N3O6/c1-5-33-24(31)17-11-18(25(32)34-6-2)13-19(12-17)26-15-22(29)28-21-10-8-7-9-20(21)23(30)27-14-16(3)4/h7-13,16,26H,5-6,14-15H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyNPFVSJGEDSHSME-UHFFFAOYSA-N
XLogP3.48
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylpropyl)-2-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzamide
CID 60537365
2-[[2-(4-bromoanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 26017539
N-methyl-2-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 55446317
ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
N-(2-methylpropyl)-2-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 60683064
2-[[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 55565900
2-[[2-(3-acetamido-2-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 34068641
2-(butanoylamino)-N-(2-methylpropyl)benzamide
CID 37034782
2-[[2-[4-[(2-fluorophenyl)methylcarbamoyl]anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 60536621
ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34727036
ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16543043
2-[[2-(2-methoxyethylamino)acetyl]amino]-N-(2-methylpropyl)benzamide;hydrochloride
CID 119684657

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate (CID 55436811) is diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NCC(=O)Nc2ccccc2C(=O)NCC(C)C)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is NPFVSJGEDSHSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-5-33-24(31)17-11-18(25(32)34-6-2)13-19(12-17)26-15-22(29)28-21-10-8-7-9-20(21)23(30)27-14-16(3)4/h7-13,16,26H,5-6,14-15H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55436811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).