[4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid

C25H31N3O4 — CID 123680159

IUPAC[4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid
SMILESCCCCCC(=O)Nc1ccc2c(c1)C(C)(c1ccc(NC(=O)O)cc1)CCN2C(C)=O
InChIInChI=1S/C25H31N3O4/c1-4-5-6-7-23(30)26-20-12-13-22-21(16-20)25(3,14-15-28(22)17(2)29)18-8-10-19(11-9-18)27-24(31)32/h8-13,16,27H,4-7,14-15H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyMMFNNLTZJXTYAF-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.36
Rot. Bonds7

About [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid

[4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid (PubChem CID 123680159) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid
PubChem CID123680159
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name[4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid
SMILESCCCCCC(=O)Nc1ccc2c(c1)C(C)(c1ccc(NC(=O)O)cc1)CCN2C(C)=O
InChIInChI=1S/C25H31N3O4/c1-4-5-6-7-23(30)26-20-12-13-22-21(16-20)25(3,14-15-28(22)17(2)29)18-8-10-19(11-9-18)27-24(31)32/h8-13,16,27H,4-7,14-15H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyMMFNNLTZJXTYAF-UHFFFAOYSA-N
XLogP5.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-thiophen-2-ylpropanamide
CID 25207173
N-(1-acetyl-2,3-dihydroindol-5-yl)pentanamide
CID 39952141
1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
(3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate
CID 25207499
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone
CID 68676361
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-aminobutanamide;hydrochloride
CID 119271758
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-(1-acetyl-2,3-dihydroindol-5-yl)-3-phenylpropanamide
CID 42424044

Frequently Asked Questions

What is the IUPAC name of [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid?
The IUPAC name of [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid (CID 123680159) is [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid is CCCCCC(=O)Nc1ccc2c(c1)C(C)(c1ccc(NC(=O)O)cc1)CCN2C(C)=O.
What is the InChIKey of [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid?
The InChIKey is MMFNNLTZJXTYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-4-5-6-7-23(30)26-20-12-13-22-21(16-20)25(3,14-15-28(22)17(2)29)18-8-10-19(11-9-18)27-24(31)32/h8-13,16,27H,4-7,14-15H2,1-3H3,(H,26,30)(H,31,32).
What are the key properties of [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid?
[4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid has a molecular weight of 437.54 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-acetyl-6-(hexanoylamino)-4-methyl-2,3-dihydroquinolin-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 123680159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).