N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide

C26H22Cl2N2O — CID 10288329

IUPACN-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide
SMILESCC(NC(=O)c1ccnc2ccccc12)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2N2O/c1-17(30-26(31)23-14-15-29-25-5-3-2-4-22(23)25)24(19-8-12-21(28)13-9-19)16-18-6-10-20(27)11-7-18/h2-15,17,24H,16H2,1H3,(H,30,31)
InChIKeyJQJQLNHTPOVSDV-UHFFFAOYSA-N
MW449.38 g/mol
LogP6.69
Rot. Bonds6

About N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide

N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide (PubChem CID 10288329) has the molecular formula C26H22Cl2N2O and a molecular weight of 449.38 g/mol. Its IUPAC name is N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide
PubChem CID10288329
Molecular FormulaC26H22Cl2N2O
Molecular Weight449.38 g/mol
Exact Mass448.11
IUPAC NameN-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide
SMILESCC(NC(=O)c1ccnc2ccccc12)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2N2O/c1-17(30-26(31)23-14-15-29-25-5-3-2-4-22(23)25)24(19-8-12-21(28)13-9-19)16-18-6-10-20(27)11-7-18/h2-15,17,24H,16H2,1H3,(H,30,31)
InChIKeyJQJQLNHTPOVSDV-UHFFFAOYSA-N
XLogP6.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]quinoline-4-carboxamide
CID 6667383
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
3-(quinoline-4-carbonylamino)butanoic acid
CID 81455717
N-pentan-3-ylquinoline-4-carboxamide
CID 78813506
N-[1-(4-ethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 134010257
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
3-(1,3-benzothiazol-2-yl)-N-[3,4-bis(4-chlorophenyl)butan-2-yl]propanamide
CID 22270678
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
CID 103725802
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-(2-methylphenyl)-5-oxopentanamide
CID 23404775
N-(4-hydroxy-3-methylbutan-2-yl)quinoline-5-carboxamide
CID 115770742

Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide (CID 10288329) is N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide is CC(NC(=O)c1ccnc2ccccc12)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide?
The InChIKey is JQJQLNHTPOVSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O/c1-17(30-26(31)23-14-15-29-25-5-3-2-4-22(23)25)24(19-8-12-21(28)13-9-19)16-18-6-10-20(27)11-7-18/h2-15,17,24H,16H2,1H3,(H,30,31).
What are the key properties of N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide?
N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide has a molecular weight of 449.38 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 10288329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).