2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid

C16H23NO4 — CID 84749219

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid
SMILESCCCN(CCC)C(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO4/c1-3-7-17(8-4-2)15(16(18)19)12-5-6-13-14(11-12)21-10-9-20-13/h5-6,11,15H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyMMDMCCKNCWQAGZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.71
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid (PubChem CID 84749219) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid
PubChem CID84749219
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid
SMILESCCCN(CCC)C(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO4/c1-3-7-17(8-4-2)15(16(18)19)12-5-6-13-14(11-12)21-10-9-20-13/h5-6,11,15H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyMMDMCCKNCWQAGZ-UHFFFAOYSA-N
XLogP2.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
CID 116959676
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
2-[[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749657
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
CID 72919496
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 97205866
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82081024

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid (CID 84749219) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid is CCCN(CCC)C(C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid?
The InChIKey is MMDMCCKNCWQAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-7-17(8-4-2)15(16(18)19)12-5-6-13-14(11-12)21-10-9-20-13/h5-6,11,15H,3-4,7-10H2,1-2H3,(H,18,19).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid is sourced from PubChem (CID 84749219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).