2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid

C18H20N2O4 — CID 138003749

IUPAC2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCCN(Cc1ncccc1C(=O)O)CC1COc2ccccc2O1
InChIInChI=1S/C18H20N2O4/c1-2-20(11-15-14(18(21)22)6-5-9-19-15)10-13-12-23-16-7-3-4-8-17(16)24-13/h3-9,13H,2,10-12H2,1H3,(H,21,22)
InChIKeyHAXKVDBVCNKMTD-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.44
Rot. Bonds6

About 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid

2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 138003749) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID138003749
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCCN(Cc1ncccc1C(=O)O)CC1COc2ccccc2O1
InChIInChI=1S/C18H20N2O4/c1-2-20(11-15-14(18(21)22)6-5-9-19-15)10-13-12-23-16-7-3-4-8-17(16)24-13/h3-9,13H,2,10-12H2,1H3,(H,21,22)
InChIKeyHAXKVDBVCNKMTD-UHFFFAOYSA-N
XLogP2.44
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241355
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)benzoic acid
CID 43214838
2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide
CID 124750918
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47016247
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid
CID 136574744
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 8853044
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
CID 94332608
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 78787861
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid (CID 138003749) is 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid is CCN(Cc1ncccc1C(=O)O)CC1COc2ccccc2O1.
What is the InChIKey of 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is HAXKVDBVCNKMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-20(11-15-14(18(21)22)6-5-9-19-15)10-13-12-23-16-7-3-4-8-17(16)24-13/h3-9,13H,2,10-12H2,1H3,(H,21,22).
What are the key properties of 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid?
2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138003749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).