N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide

C28H28Cl2N2O — CID 4606140

IUPACN-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H28Cl2N2O/c1-16(28-13-17-8-18(14-28)10-19(9-17)15-28)31-27(33)23-12-26(22-7-6-20(29)11-24(22)30)32-25-5-3-2-4-21(23)25/h2-7,11-12,16-19H,8-10,13-15H2,1H3,(H,31,33)
InChIKeyMKJYYFIBVJBICJ-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.54
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide

N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide (PubChem CID 4606140) has the molecular formula C28H28Cl2N2O and a molecular weight of 479.45 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
PubChem CID4606140
Molecular FormulaC28H28Cl2N2O
Molecular Weight479.45 g/mol
Exact Mass478.16
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H28Cl2N2O/c1-16(28-13-17-8-18(14-28)10-19(9-17)15-28)31-27(33)23-12-26(22-7-6-20(29)11-24(22)30)32-25-5-3-2-4-21(23)25/h2-7,11-12,16-19H,8-10,13-15H2,1H3,(H,31,33)
InChIKeyMKJYYFIBVJBICJ-UHFFFAOYSA-N
XLogP7.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-adamantyl)-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 3309301
N-[1-(1-adamantyl)ethyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4060319
2-(2,4-dichlorophenyl)-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
CID 4162780
N-(2-chlorophenyl)-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 3131012
2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 4998339
2-(2,4-dichlorophenyl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 3601091
N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19584390
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)quinoline-4-carboxamide
CID 3517701
2-(2,4-dichlorophenyl)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 5072505
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 5141556
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)acetamide
CID 7929641
2-(4-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]quinoline-4-carboxamide
CID 9299791

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide (CID 4606140) is N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide is CC(NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide?
The InChIKey is MKJYYFIBVJBICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O/c1-16(28-13-17-8-18(14-28)10-19(9-17)15-28)31-27(33)23-12-26(22-7-6-20(29)11-24(22)30)32-25-5-3-2-4-21(23)25/h2-7,11-12,16-19H,8-10,13-15H2,1H3,(H,31,33).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide?
N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide has a molecular weight of 479.45 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4606140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).