dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate

C17H22N2O6 — CID 119673692

IUPACdimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CNCC2CCCO2)cc(C(=O)OC)c1
InChIInChI=1S/C17H22N2O6/c1-23-16(21)11-6-12(17(22)24-2)8-13(7-11)19-15(20)10-18-9-14-4-3-5-25-14/h6-8,14,18H,3-5,9-10H2,1-2H3,(H,19,20)
InChIKeyZLRMKQIJGIXHKI-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.97
Rot. Bonds7

About dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 119673692) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID119673692
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namedimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CNCC2CCCO2)cc(C(=O)OC)c1
InChIInChI=1S/C17H22N2O6/c1-23-16(21)11-6-12(17(22)24-2)8-13(7-11)19-15(20)10-18-9-14-4-3-5-25-14/h6-8,14,18H,3-5,9-10H2,1-2H3,(H,19,20)
InChIKeyZLRMKQIJGIXHKI-UHFFFAOYSA-N
XLogP0.97
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673691
2-(oxolan-2-ylmethylamino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 108994315
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
N-(4-acetamidophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 54815392
N-(4-methylphenyl)-2-(oxan-2-ylmethylamino)acetamide
CID 55014055
N-methyl-4-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzamide
CID 54815292
N-[3-[[2-(oxolan-2-ylmethylamino)acetyl]amino]phenyl]butanamide
CID 54815821
2-(oxolan-2-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 119672849
N-(4-iodophenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119672668
N-(3-methoxypropyl)-3-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzamide
CID 54815502
N-(4-methylsulfanylphenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119694259
N-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119670892

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate (CID 119673692) is dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CNCC2CCCO2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ZLRMKQIJGIXHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-23-16(21)11-6-12(17(22)24-2)8-13(7-11)19-15(20)10-18-9-14-4-3-5-25-14/h6-8,14,18H,3-5,9-10H2,1-2H3,(H,19,20).
What are the key properties of dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 350.37 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 119673692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).