methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate

C14H17N3O4 — CID 82359273

IUPACmethyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate
SMILESCCC(C(=O)OC)n1c(N)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C14H17N3O4/c1-3-9(13(18)19-2)17-10-7-12-11(20-4-5-21-12)6-8(10)16-14(17)15/h6-7,9H,3-5H2,1-2H3,(H2,15,16)
InChIKeyRHUFVEJVPGMNDP-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.51
Rot. Bonds3

About methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate

methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate (PubChem CID 82359273) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate
PubChem CID82359273
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate
SMILESCCC(C(=O)OC)n1c(N)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C14H17N3O4/c1-3-9(13(18)19-2)17-10-7-12-11(20-4-5-21-12)6-8(10)16-14(17)15/h6-7,9H,3-5H2,1-2H3,(H2,15,16)
InChIKeyRHUFVEJVPGMNDP-UHFFFAOYSA-N
XLogP1.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate?
The IUPAC name of methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate (CID 82359273) is methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate.
What is the SMILES notation for methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate?
The canonical SMILES for methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate is CCC(C(=O)OC)n1c(N)nc2cc3c(cc21)OCCO3.
What is the InChIKey of methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate?
The InChIKey is RHUFVEJVPGMNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-9(13(18)19-2)17-10-7-12-11(20-4-5-21-12)6-8(10)16-14(17)15/h6-7,9H,3-5H2,1-2H3,(H2,15,16).
What are the key properties of methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate?
methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate has a molecular weight of 291.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate is sourced from PubChem (CID 82359273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).