ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide

C25H32N2O — CID 144594500

IUPACethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide
SMILESCC.Cc1cc(-c2cc3ccccc3cn2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C23H26N2O.C2H6/c1-15-10-19(20-12-17-8-6-7-9-18(17)14-24-20)11-16(2)22(15)25-21(26)13-23(3,4)5;1-2/h6-12,14H,13H2,1-5H3,(H,25,26);1-2H3
InChIKeyHGCYOFNAQSTVOB-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.92
Rot. Bonds3

About ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide

ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide (PubChem CID 144594500) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Nameethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide
PubChem CID144594500
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Nameethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide
SMILESCC.Cc1cc(-c2cc3ccccc3cn2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C23H26N2O.C2H6/c1-15-10-19(20-12-17-8-6-7-9-18(17)14-24-20)11-16(2)22(15)25-21(26)13-23(3,4)5;1-2/h6-12,14H,13H2,1-5H3,(H,25,26);1-2H3
InChIKeyHGCYOFNAQSTVOB-UHFFFAOYSA-N
XLogP6.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide?
The IUPAC name of ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide (CID 144594500) is ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide?
The canonical SMILES for ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide is CC.Cc1cc(-c2cc3ccccc3cn2)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide?
The InChIKey is HGCYOFNAQSTVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O.C2H6/c1-15-10-19(20-12-17-8-6-7-9-18(17)14-24-20)11-16(2)22(15)25-21(26)13-23(3,4)5;1-2/h6-12,14H,13H2,1-5H3,(H,25,26);1-2H3.
What are the key properties of ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide?
ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide has a molecular weight of 376.54 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-isoquinolin-3-yl-2,6-dimethylphenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 144594500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).