5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C18H19NO6 — CID 119222033

IUPAC5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)Cc2ccc3c(c2)OCCO3)cc1C(=O)O
InChIInChI=1S/C18H19NO6/c1-11-14(18(21)22)9-13(25-11)10-19(2)17(20)8-12-3-4-15-16(7-12)24-6-5-23-15/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,21,22)
InChIKeyYMZJQKLEFNUCQZ-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.26
Rot. Bonds5

About 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222033) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222033
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)Cc2ccc3c(c2)OCCO3)cc1C(=O)O
InChIInChI=1S/C18H19NO6/c1-11-14(18(21)22)9-13(25-11)10-19(2)17(20)8-12-3-4-15-16(7-12)24-6-5-23-15/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,21,22)
InChIKeyYMZJQKLEFNUCQZ-UHFFFAOYSA-N
XLogP2.26
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid with MolForge

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Related Compounds

5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222009
5-[[[2-(3-fluorophenyl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222738
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 31286269
2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221788
5-[[3-(4-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222140
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222238
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222033) is 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)Cc2ccc3c(c2)OCCO3)cc1C(=O)O.
What is the InChIKey of 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is YMZJQKLEFNUCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-11-14(18(21)22)9-13(25-11)10-19(2)17(20)8-12-3-4-15-16(7-12)24-6-5-23-15/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,21,22).
What are the key properties of 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).