dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate

C23H26N2O6 — CID 17309062

IUPACdimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1
InChIInChI=1S/C23H26N2O6/c1-5-14(6-2)20(26)24-17-10-7-15(8-11-17)21(27)25-19-13-16(22(28)30-3)9-12-18(19)23(29)31-4/h7-14H,5-6H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyRRQYPHAFOWBIAK-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.89
Rot. Bonds8

About dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 17309062) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
PubChem CID17309062
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namedimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1
InChIInChI=1S/C23H26N2O6/c1-5-14(6-2)20(26)24-17-10-7-15(8-11-17)21(27)25-19-13-16(22(28)30-3)9-12-18(19)23(29)31-4/h7-14H,5-6H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyRRQYPHAFOWBIAK-UHFFFAOYSA-N
XLogP3.89
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid
CID 17362944
dimethyl 2-(1H-pyrrole-3-carbonylamino)benzene-1,4-dicarboxylate
CID 110691213
N-(2,5-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309132
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
4-(2-ethylbutanoylamino)-N-(2-methylphenyl)benzamide
CID 17309184
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
N-(3,5-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309070
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
methyl 3-amino-4-(2-ethylbutanoylamino)benzoate
CID 110481379

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate (CID 17309062) is dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate is CCC(CC)C(=O)Nc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is RRQYPHAFOWBIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-5-14(6-2)20(26)24-17-10-7-15(8-11-17)21(27)25-19-13-16(22(28)30-3)9-12-18(19)23(29)31-4/h7-14H,5-6H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 426.47 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 17309062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).