2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid

C13H15N3O4 — CID 82336736

IUPAC2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)Cc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C13H15N3O4/c1-16(7-13(17)18)6-12-14-8-4-10-11(5-9(8)15-12)20-3-2-19-10/h4-5H,2-3,6-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyPAEPRLJFCPSQKE-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.85
Rot. Bonds4

About 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid

2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid (PubChem CID 82336736) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid
PubChem CID82336736
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)Cc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C13H15N3O4/c1-16(7-13(17)18)6-12-14-8-4-10-11(5-9(8)15-12)20-3-2-19-10/h4-5H,2-3,6-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyPAEPRLJFCPSQKE-UHFFFAOYSA-N
XLogP0.85
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid with MolForge

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Related Compounds

3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 6484257
2-[5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl(methyl)amino]ethanol
CID 82336761
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 43114624
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide
CID 82354702
5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid
CID 43446742
6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethanamine;dihydrochloride
CID 167719364
2-(3-methylbutyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349056
2-(propan-2-yloxymethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 112603016
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylpropan-1-amine
CID 81073274
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid
CID 82562894
2-(2,4,4-trimethylpentyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43168760
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methoxypropan-1-amine
CID 103153941

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid?
The IUPAC name of 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid (CID 82336736) is 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid?
The canonical SMILES for 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid is CN(CC(=O)O)Cc1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid?
The InChIKey is PAEPRLJFCPSQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-16(7-13(17)18)6-12-14-8-4-10-11(5-9(8)15-12)20-3-2-19-10/h4-5H,2-3,6-7H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid?
2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid is sourced from PubChem (CID 82336736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).