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

C19H21NO4 — CID 136550180

IUPAC2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid
SMILESCCN(CC1COc2ccccc2O1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-20(18(19(21)22)14-8-4-3-5-9-14)12-15-13-23-16-10-6-7-11-17(16)24-15/h3-11,15,18H,2,12-13H2,1H3,(H,21,22)
InChIKeyHGFIMNCWURGOEX-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.97
Rot. Bonds6

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

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid (PubChem CID 136550180) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid
PubChem CID136550180
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid
SMILESCCN(CC1COc2ccccc2O1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-20(18(19(21)22)14-8-4-3-5-9-14)12-15-13-23-16-10-6-7-11-17(16)24-15/h3-11,15,18H,2,12-13H2,1H3,(H,21,22)
InChIKeyHGFIMNCWURGOEX-UHFFFAOYSA-N
XLogP2.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 8853044
2-amino-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-ylacetamide
CID 96555110
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propan-2-ylacetamide
CID 66568540
4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834755
(2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 124738878
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
N-(2,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]propanamide
CID 112798467
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid (CID 136550180) is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid is CCN(CC1COc2ccccc2O1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid?
The InChIKey is HGFIMNCWURGOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-20(18(19(21)22)14-8-4-3-5-9-14)12-15-13-23-16-10-6-7-11-17(16)24-15/h3-11,15,18H,2,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid?
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid has a molecular weight of 327.38 g/mol, XLogP of 2.97, 6 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-3-ylmethyl(ethyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 136550180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).