N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide

C29H24Cl2N4O2 — CID 5045590

IUPACN-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C29H24Cl2N4O2/c1-17(18-9-12-21(13-10-18)32-28(36)19-5-4-6-19)34-35-29(37)23-16-27(20-11-14-24(30)25(31)15-20)33-26-8-3-2-7-22(23)26/h2-3,7-16,19H,4-6H2,1H3,(H,32,36)(H,35,37)
InChIKeyQWCICXVQCRUHPX-UHFFFAOYSA-N
MW531.44 g/mol
LogP7.10
Rot. Bonds6

About N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide

N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide (PubChem CID 5045590) has the molecular formula C29H24Cl2N4O2 and a molecular weight of 531.44 g/mol. Its IUPAC name is N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
PubChem CID5045590
Molecular FormulaC29H24Cl2N4O2
Molecular Weight531.44 g/mol
Exact Mass530.13
IUPAC NameN-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C29H24Cl2N4O2/c1-17(18-9-12-21(13-10-18)32-28(36)19-5-4-6-19)34-35-29(37)23-16-27(20-11-14-24(30)25(31)15-20)33-26-8-3-2-7-22(23)26/h2-3,7-16,19H,4-6H2,1H3,(H,32,36)(H,35,37)
InChIKeyQWCICXVQCRUHPX-UHFFFAOYSA-N
XLogP7.10
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3806436
N-[(Z)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide
CID 6162942
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
N-[1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5006267
N-[1-(4-chlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3563023
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
2-(4-chlorophenyl)-N-[1-[4-(furan-2-carbonylamino)phenyl]ethylideneamino]quinoline-4-carboxamide
CID 5198522
N-[1-[4-(furan-2-carbonylamino)phenyl]ethylideneamino]-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 5146403
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 4149905
N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 6024659
N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-1H-indole-3-carboxamide
CID 4167609
2-(3,4-dichlorophenyl)-N-(4-ethylphenyl)quinoline-4-carboxamide
CID 3285016

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide (CID 5045590) is N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide is CC(=NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)c1ccc(NC(=O)C2CCC2)cc1.
What is the InChIKey of N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide?
The InChIKey is QWCICXVQCRUHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O2/c1-17(18-9-12-21(13-10-18)32-28(36)19-5-4-6-19)34-35-29(37)23-16-27(20-11-14-24(30)25(31)15-20)33-26-8-3-2-7-22(23)26/h2-3,7-16,19H,4-6H2,1H3,(H,32,36)(H,35,37).
What are the key properties of N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide?
N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide has a molecular weight of 531.44 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 5045590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).