2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid

C16H19N3O4 — CID 72898835

IUPAC2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
SMILESCCn1ccnc1CN(C)C(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O4/c1-3-19-7-6-17-14(19)9-18(2)15(16(20)21)11-4-5-12-13(8-11)23-10-22-12/h4-8,15H,3,9-10H2,1-2H3,(H,20,21)
InChIKeySXKLGDBVGSUASI-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.89
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid

2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid (PubChem CID 72898835) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
PubChem CID72898835
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
SMILESCCn1ccnc1CN(C)C(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O4/c1-3-19-7-6-17-14(19)9-18(2)15(16(20)21)11-4-5-12-13(8-11)23-10-22-12/h4-8,15H,3,9-10H2,1-2H3,(H,20,21)
InChIKeySXKLGDBVGSUASI-UHFFFAOYSA-N
XLogP1.89
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 97195880
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
CID 72919496
N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 62356540
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylimidazol-2-yl)-N-methylethanamine
CID 105009061
(2R)-2-(dimethylamino)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 97191747
(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 97205866
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylimidazol-1-yl)propanamide
CID 131937873
(2S)-N-[(1-ethylimidazol-2-yl)methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 126426582
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide
CID 99974495

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid (CID 72898835) is 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid is CCn1ccnc1CN(C)C(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid?
The InChIKey is SXKLGDBVGSUASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-19-7-6-17-14(19)9-18(2)15(16(20)21)11-4-5-12-13(8-11)23-10-22-12/h4-8,15H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid?
2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid has a molecular weight of 317.35 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 72898835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).