3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one

C21H20N2O2 — CID 20854778

IUPAC3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c(C)c1
InChIInChI=1S/C21H20N2O2/c1-14-9-10-19(15(2)12-14)22-20-17-7-3-4-8-18(17)21(24)23(20)13-16-6-5-11-25-16/h3-12,20,22H,13H2,1-2H3
InChIKeyHHASCUCIMQVTGQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.66
Rot. Bonds4

About 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one

3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 20854778) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID20854778
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c(C)c1
InChIInChI=1S/C21H20N2O2/c1-14-9-10-19(15(2)12-14)22-20-17-7-3-4-8-18(17)21(24)23(20)13-16-6-5-11-25-16/h3-12,20,22H,13H2,1-2H3
InChIKeyHHASCUCIMQVTGQ-UHFFFAOYSA-N
XLogP4.66
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one (CID 20854778) is 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one is Cc1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is HHASCUCIMQVTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-14-9-10-19(15(2)12-14)22-20-17-7-3-4-8-18(17)21(24)23(20)13-16-6-5-11-25-16/h3-12,20,22H,13H2,1-2H3.
What are the key properties of 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 332.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 20854778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).