2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid

C18H20N2O4 — CID 72919496

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
SMILESCc1cnccc1CN(C)C(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O4/c1-12-10-19-6-5-14(12)11-20(2)17(18(21)22)13-3-4-15-16(9-13)24-8-7-23-15/h3-6,9-10,17H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyMHRKDNPZRACAMM-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.42
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid (PubChem CID 72919496) 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-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
PubChem CID72919496
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
SMILESCc1cnccc1CN(C)C(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O4/c1-12-10-19-6-5-14(12)11-20(2)17(18(21)22)13-3-4-15-16(9-13)24-8-7-23-15/h3-6,9-10,17H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyMHRKDNPZRACAMM-UHFFFAOYSA-N
XLogP2.42
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 97205866
(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 97195880
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid
CID 97199449
2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
CID 72898835
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid
CID 84749219
2-[[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749657
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
CID 82139896
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(2-methylpropyl)-N-(pyridin-3-ylmethyl)acetamide
CID 126428469
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
CID 116959676

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid (CID 72919496) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid is Cc1cnccc1CN(C)C(C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid?
The InChIKey is MHRKDNPZRACAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-10-19-6-5-14(12)11-20(2)17(18(21)22)13-3-4-15-16(9-13)24-8-7-23-15/h3-6,9-10,17H,7-8,11H2,1-2H3,(H,21,22).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid has a molecular weight of 328.37 g/mol, XLogP of 2.42, 5 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-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid is sourced from PubChem (CID 72919496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).