diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate

C20H30N2O6 — CID 15568065

IUPACdiethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1c(C)c(NC(=O)CN(CC)CC)c(C)c(C(=O)OCC)c1O
InChIInChI=1S/C20H30N2O6/c1-7-22(8-2)11-14(23)21-17-12(5)15(19(25)27-9-3)18(24)16(13(17)6)20(26)28-10-4/h24H,7-11H2,1-6H3,(H,21,23)
InChIKeyCDRQQOQBNPRVSH-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.64
Rot. Bonds9

About diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate

diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate (PubChem CID 15568065) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
PubChem CID15568065
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Namediethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1c(C)c(NC(=O)CN(CC)CC)c(C)c(C(=O)OCC)c1O
InChIInChI=1S/C20H30N2O6/c1-7-22(8-2)11-14(23)21-17-12(5)15(19(25)27-9-3)18(24)16(13(17)6)20(26)28-10-4/h24H,7-11H2,1-6H3,(H,21,23)
InChIKeyCDRQQOQBNPRVSH-UHFFFAOYSA-N
XLogP2.64
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(diethylamino)acetyl]amino]-2-hydroxybenzoate;iodomethane
CID 23622666
diethyl 5-[[2-[butyl(ethyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7673659
bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
CID 89442401
CID 89442401
ethyl 2-[[2-(diethylamino)acetyl]amino]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 3123927
2-[ethyl-[2-(3-hydroxy-2,6-dimethylanilino)-2-oxoethyl]amino]-N-(3-hydroxy-2,6-dimethylphenyl)acetamide
CID 170903365
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;formic acid
CID 166652856
ethyl 4-(4-bromophenyl)-2-[[2-(diethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2411943
N-(4-tert-butyl-2,6-dimethylphenyl)-2-(diethylamino)acetamide
CID 660469
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 8533486
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate (CID 15568065) is diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate is CCOC(=O)c1c(C)c(NC(=O)CN(CC)CC)c(C)c(C(=O)OCC)c1O.
What is the InChIKey of diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate?
The InChIKey is CDRQQOQBNPRVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-7-22(8-2)11-14(23)21-17-12(5)15(19(25)27-9-3)18(24)16(13(17)6)20(26)28-10-4/h24H,7-11H2,1-6H3,(H,21,23).
What are the key properties of diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate?
diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(diethylamino)acetyl]amino]-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 15568065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).