2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

C19H20N2O3 — CID 10426405

IUPAC2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESCc1ccc(CNCC2COc3ccc4c(c3O2)CC(=O)N4)cc1
InChIInChI=1S/C19H20N2O3/c1-12-2-4-13(5-3-12)9-20-10-14-11-23-17-7-6-16-15(19(17)24-14)8-18(22)21-16/h2-7,14,20H,8-11H2,1H3,(H,21,22)
InChIKeyZDCMNRPMMODRCK-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.42
Rot. Bonds4

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

2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (PubChem CID 10426405) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.

Molecular Properties

Compound Name2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
PubChem CID10426405
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESCc1ccc(CNCC2COc3ccc4c(c3O2)CC(=O)N4)cc1
InChIInChI=1S/C19H20N2O3/c1-12-2-4-13(5-3-12)9-20-10-14-11-23-17-7-6-16-15(19(17)24-14)8-18(22)21-16/h2-7,14,20H,8-11H2,1H3,(H,21,22)
InChIKeyZDCMNRPMMODRCK-UHFFFAOYSA-N
XLogP2.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The IUPAC name of 2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (CID 10426405) is 2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.
What is the SMILES notation for 2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The canonical SMILES for 2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is Cc1ccc(CNCC2COc3ccc4c(c3O2)CC(=O)N4)cc1.
What is the InChIKey of 2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The InChIKey is ZDCMNRPMMODRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-2-4-13(5-3-12)9-20-10-14-11-23-17-7-6-16-15(19(17)24-14)8-18(22)21-16/h2-7,14,20H,8-11H2,1H3,(H,21,22).
What are the key properties of 2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one has a molecular weight of 324.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is sourced from PubChem (CID 10426405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).