1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one

C18H26N2O — CID 68980762

IUPAC1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one
SMILESCCCCn1nc(CCC(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C18H26N2O/c1-5-6-13-20-16-10-8-7-9-14(16)17(21)15(19-20)11-12-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyBKHXXNJHOUTHEM-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.18
Rot. Bonds5

About 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one

1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one (PubChem CID 68980762) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one.

Molecular Properties

Compound Name1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one
PubChem CID68980762
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one
SMILESCCCCn1nc(CCC(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C18H26N2O/c1-5-6-13-20-16-10-8-7-9-14(16)17(21)15(19-20)11-12-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyBKHXXNJHOUTHEM-UHFFFAOYSA-N
XLogP4.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-2-nonyl-4(1H)-quinolone
CID 13967189
2.2'-Bis-dimethylaminobenzophenon
CID 658530
1-Methyl-2-[(Z)-7-tridecenyl]-4(1H)-quinolone
CID 5319779
4-Quinolinone, 1,2,3,4-tetrahydro-1,3,3-trimethyl-
CID 99218
3-[(Butylmethylamino)methyl]-2-methylquinolin-4-ol
CID 1560369
1-methyl-2-[(Z)-4-tridecenyl]-4(1H)-quinolone
CID 53325916
Schinifoline
CID 133504
1,2-Dimethylquinolin-4(1H)-one
CID 316973
Evocarpine
CID 5317303
1-methyl-2-undecyl-4(1H)-quinolone
CID 5319811
Dihydroevocarpine
CID 5322031
Leptomerine
CID 10856530

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one?
The IUPAC name of 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one (CID 68980762) is 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one.
What is the SMILES notation for 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one?
The canonical SMILES for 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one is CCCCn1nc(CCC(C)(C)C)c(=O)c2ccccc21.
What is the InChIKey of 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one?
The InChIKey is BKHXXNJHOUTHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-6-13-20-16-10-8-7-9-14(16)17(21)15(19-20)11-12-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one?
1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one has a molecular weight of 286.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,3-dimethylbutyl)cinnolin-4-one is sourced from PubChem (CID 68980762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).