2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one

C18H20N2O2 — CID 25267014

IUPAC2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3ccc(C)cc3C2=O)ccc1N(C)C
InChIInChI=1S/C18H20N2O2/c1-12-5-6-13-11-20(18(21)15(13)9-12)14-7-8-16(19(2)3)17(10-14)22-4/h5-10H,11H2,1-4H3
InChIKeyWIFACRCZJGHVEQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.23
Rot. Bonds3

About 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one

2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one (PubChem CID 25267014) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one
PubChem CID25267014
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3ccc(C)cc3C2=O)ccc1N(C)C
InChIInChI=1S/C18H20N2O2/c1-12-5-6-13-11-20(18(21)15(13)9-12)14-7-8-16(19(2)3)17(10-14)22-4/h5-10H,11H2,1-4H3
InChIKeyWIFACRCZJGHVEQ-UHFFFAOYSA-N
XLogP3.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one (CID 25267014) is 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one is COc1cc(N2Cc3ccc(C)cc3C2=O)ccc1N(C)C.
What is the InChIKey of 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one?
The InChIKey is WIFACRCZJGHVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12-5-6-13-11-20(18(21)15(13)9-12)14-7-8-16(19(2)3)17(10-14)22-4/h5-10H,11H2,1-4H3.
What are the key properties of 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one?
2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one has a molecular weight of 296.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one is sourced from PubChem (CID 25267014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).