N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide

C21H28N2O3 — CID 71019902

IUPACN-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NCC(=O)C(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C21H28N2O3/c1-5-6-9-12-23-14-16(19(25)15-10-7-8-11-17(15)23)20(26)22-13-18(24)21(2,3)4/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,22,26)
InChIKeyRGPXOZFVGHVTDF-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.54
Rot. Bonds7

About N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide

N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 71019902) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID71019902
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NCC(=O)C(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C21H28N2O3/c1-5-6-9-12-23-14-16(19(25)15-10-7-8-11-17(15)23)20(26)22-13-18(24)21(2,3)4/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,22,26)
InChIKeyRGPXOZFVGHVTDF-UHFFFAOYSA-N
XLogP3.54
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-oxo-1-pentylquinoline-3-carboxamide
CID 11639466
N-(4-methoxyphenyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 11523434
1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
CID 79354862
1-butyl-3-(4-methoxybenzoyl)quinolin-4-one
CID 23634666
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46830422
ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate
CID 22400562
1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide
CID 86274399
N-benzyl-1-butyl-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 57343353
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
N-[(4-fluorophenyl)methyl]-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46834195
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide (CID 71019902) is N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NCC(=O)C(C)(C)C)c(=O)c2ccccc21.
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is RGPXOZFVGHVTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-6-9-12-23-14-16(19(25)15-10-7-8-11-17(15)23)20(26)22-13-18(24)21(2,3)4/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,22,26).
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide?
N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 71019902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).