1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone

C20H20N2O — CID 91155319

IUPAC1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone
SMILESCCc1ccc(C(C)=O)c(Nc2cncc3ccccc23)c1C
InChIInChI=1S/C20H20N2O/c1-4-15-9-10-17(14(3)23)20(13(15)2)22-19-12-21-11-16-7-5-6-8-18(16)19/h5-12,22H,4H2,1-3H3
InChIKeyJQTFLXOGTYZHPA-UHFFFAOYSA-N
MW304.39 g/mol
LogP5.05
Rot. Bonds4

About 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone

1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone (PubChem CID 91155319) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone
PubChem CID91155319
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone
SMILESCCc1ccc(C(C)=O)c(Nc2cncc3ccccc23)c1C
InChIInChI=1S/C20H20N2O/c1-4-15-9-10-17(14(3)23)20(13(15)2)22-19-12-21-11-16-7-5-6-8-18(16)19/h5-12,22H,4H2,1-3H3
InChIKeyJQTFLXOGTYZHPA-UHFFFAOYSA-N
XLogP5.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone (CID 91155319) is 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone is CCc1ccc(C(C)=O)c(Nc2cncc3ccccc23)c1C.
What is the InChIKey of 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone?
The InChIKey is JQTFLXOGTYZHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-4-15-9-10-17(14(3)23)20(13(15)2)22-19-12-21-11-16-7-5-6-8-18(16)19/h5-12,22H,4H2,1-3H3.
What are the key properties of 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone?
1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone has a molecular weight of 304.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone is sourced from PubChem (CID 91155319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).