2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid

C15H18N2O4 — CID 82145806

IUPAC2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid
SMILESCCc1nc2cc3c(cc2n1C(CC)C(=O)O)OCCO3
InChIInChI=1S/C15H18N2O4/c1-3-10(15(18)19)17-11-8-13-12(20-5-6-21-13)7-9(11)16-14(17)4-2/h7-8,10H,3-6H2,1-2H3,(H,18,19)
InChIKeyLLMFJABERPFOGB-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.41
Rot. Bonds4

About 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid

2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid (PubChem CID 82145806) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid
PubChem CID82145806
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid
SMILESCCc1nc2cc3c(cc2n1C(CC)C(=O)O)OCCO3
InChIInChI=1S/C15H18N2O4/c1-3-10(15(18)19)17-11-8-13-12(20-5-6-21-13)7-9(11)16-14(17)4-2/h7-8,10H,3-6H2,1-2H3,(H,18,19)
InChIKeyLLMFJABERPFOGB-UHFFFAOYSA-N
XLogP2.41
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate
CID 82359273
2-[2-[(dimethylamino)methyl]-5-methylbenzimidazol-1-yl]butanoic acid
CID 82311003
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 53486107
1-(2-butyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145833
2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62117854
1-(2-ethylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propan-1-one
CID 15681540
5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid
CID 94748533
1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145800
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82773276
2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145820

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid?
The IUPAC name of 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid (CID 82145806) is 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid.
What is the SMILES notation for 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid?
The canonical SMILES for 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid is CCc1nc2cc3c(cc2n1C(CC)C(=O)O)OCCO3.
What is the InChIKey of 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid?
The InChIKey is LLMFJABERPFOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-10(15(18)19)17-11-8-13-12(20-5-6-21-13)7-9(11)16-14(17)4-2/h7-8,10H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid?
2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid is sourced from PubChem (CID 82145806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).