2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

C22H27N3O4 — CID 10250201

IUPAC2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESCN(C)c1cccc(OCCCNCC2COc3ccc4c(c3O2)CC(=O)N4)c1
InChIInChI=1S/C22H27N3O4/c1-25(2)15-5-3-6-16(11-15)27-10-4-9-23-13-17-14-28-20-8-7-19-18(22(20)29-17)12-21(26)24-19/h3,5-8,11,17,23H,4,9-10,12-14H2,1-2H3,(H,24,26)
InChIKeyJOOPWGMPTXDZQO-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.45
Rot. Bonds8

About 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (PubChem CID 10250201) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.

Molecular Properties

Compound Name2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
PubChem CID10250201
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESCN(C)c1cccc(OCCCNCC2COc3ccc4c(c3O2)CC(=O)N4)c1
InChIInChI=1S/C22H27N3O4/c1-25(2)15-5-3-6-16(11-15)27-10-4-9-23-13-17-14-28-20-8-7-19-18(22(20)29-17)12-21(26)24-19/h3,5-8,11,17,23H,4,9-10,12-14H2,1-2H3,(H,24,26)
InChIKeyJOOPWGMPTXDZQO-UHFFFAOYSA-N
XLogP2.45
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one 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 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The IUPAC name of 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (CID 10250201) is 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.
What is the SMILES notation for 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The canonical SMILES for 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is CN(C)c1cccc(OCCCNCC2COc3ccc4c(c3O2)CC(=O)N4)c1.
What is the InChIKey of 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The InChIKey is JOOPWGMPTXDZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-25(2)15-5-3-6-16(11-15)27-10-4-9-23-13-17-14-28-20-8-7-19-18(22(20)29-17)12-21(26)24-19/h3,5-8,11,17,23H,4,9-10,12-14H2,1-2H3,(H,24,26).
What are the key properties of 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one has a molecular weight of 397.48 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is sourced from PubChem (CID 10250201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).