2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate

C24H30N2O12 — CID 159716996

IUPAC2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(O)c1O.COCCNC(=O)c1ccc(C(=O)NCCOC)c(O)c1O
InChIInChI=1S/C14H20N2O6.C10H10O6/c1-21-7-5-15-13(19)9-3-4-10(12(18)11(9)17)14(20)16-6-8-22-2;1-15-9(13)5-3-4-6(10(14)16-2)8(12)7(5)11/h3-4,17-18H,5-8H2,1-2H3,(H,15,19)(H,16,20);3-4,11-12H,1-2H3
InChIKeyMZODJGBZQHMZQD-UHFFFAOYSA-N
MW538.51 g/mol
LogP0.52
Rot. Bonds10

About 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate

2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate (PubChem CID 159716996) has the molecular formula C24H30N2O12 and a molecular weight of 538.51 g/mol. Its IUPAC name is 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate
PubChem CID159716996
Molecular FormulaC24H30N2O12
Molecular Weight538.51 g/mol
Exact Mass538.18
IUPAC Name2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(O)c1O.COCCNC(=O)c1ccc(C(=O)NCCOC)c(O)c1O
InChIInChI=1S/C14H20N2O6.C10H10O6/c1-21-7-5-15-13(19)9-3-4-10(12(18)11(9)17)14(20)16-6-8-22-2;1-15-9(13)5-3-4-6(10(14)16-2)8(12)7(5)11/h3-4,17-18H,5-8H2,1-2H3,(H,15,19)(H,16,20);3-4,11-12H,1-2H3
InChIKeyMZODJGBZQHMZQD-UHFFFAOYSA-N
XLogP0.52
TPSA210.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
2,4-dibromo-N-(2-methoxyethyl)benzamide
CID 103882043
2-hydroxy-N-(3-methoxypropyl)-3,4-dimethylbenzamide
CID 47268064
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate
CID 89026105
2,6-dihydroxy-N-(2-methoxyethyl)benzamide
CID 103748859
2,5-dibromo-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 34673873
1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 102479585
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
4-bromo-2-hydroxy-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 83038903

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate?
The IUPAC name of 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate (CID 159716996) is 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate.
What is the SMILES notation for 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate?
The canonical SMILES for 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(O)c1O.COCCNC(=O)c1ccc(C(=O)NCCOC)c(O)c1O.
What is the InChIKey of 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate?
The InChIKey is MZODJGBZQHMZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6.C10H10O6/c1-21-7-5-15-13(19)9-3-4-10(12(18)11(9)17)14(20)16-6-8-22-2;1-15-9(13)5-3-4-6(10(14)16-2)8(12)7(5)11/h3-4,17-18H,5-8H2,1-2H3,(H,15,19)(H,16,20);3-4,11-12H,1-2H3.
What are the key properties of 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate?
2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate has a molecular weight of 538.51 g/mol, XLogP of 0.52, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 159716996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).