2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid

C14H14N2O4 — CID 82306770

IUPAC2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid
SMILESCc1nc(CC(=O)O)cn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O4/c1-9-15-11(5-14(17)18)7-16(9)6-10-2-3-12-13(4-10)20-8-19-12/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyZLSFBUSKRFSDAJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.60
Rot. Bonds4

About 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid

2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid (PubChem CID 82306770) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid
PubChem CID82306770
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid
SMILESCc1nc(CC(=O)O)cn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O4/c1-9-15-11(5-14(17)18)7-16(9)6-10-2-3-12-13(4-10)20-8-19-12/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyZLSFBUSKRFSDAJ-UHFFFAOYSA-N
XLogP1.60
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid
CID 82301415
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
N-[4-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]phenyl]acetamide
CID 56748652
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598777
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-ylmethyl)pyrrolo[2,3-c]pyridine-5-carboxamide;hydrochloride
CID 68811232
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 17443677
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid (CID 82306770) is 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid is Cc1nc(CC(=O)O)cn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid?
The InChIKey is ZLSFBUSKRFSDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-15-11(5-14(17)18)7-16(9)6-10-2-3-12-13(4-10)20-8-19-12/h2-4,7H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid?
2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid is sourced from PubChem (CID 82306770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).