8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide

C22H22ClN3O — CID 17349846

IUPAC8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC/C(CC(C)C)=N\NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12
InChIInChI=1S/C22H22ClN3O/c1-14(2)12-15(3)25-26-22(27)18-13-20(16-8-5-4-6-9-16)24-21-17(18)10-7-11-19(21)23/h4-11,13-14H,12H2,1-3H3,(H,26,27)/b25-15+
InChIKeyNHCIPDBHDLMXHT-MFKUBSTISA-N
MW379.89 g/mol
LogP5.71
Rot. Bonds5

About 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide

8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 17349846) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID17349846
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC/C(CC(C)C)=N\NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12
InChIInChI=1S/C22H22ClN3O/c1-14(2)12-15(3)25-26-22(27)18-13-20(16-8-5-4-6-9-16)24-21-17(18)10-7-11-19(21)23/h4-11,13-14H,12H2,1-3H3,(H,26,27)/b25-15+
InChIKeyNHCIPDBHDLMXHT-MFKUBSTISA-N
XLogP5.71
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

8-chloro-N-(3-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 3105380
8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 17338089
N-[1-(3,4-dichlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3806436
2-phenyl-N-(propan-2-ylideneamino)quinoline-4-carboxamide
CID 3731183
N-[(Z)-butan-2-ylideneamino]-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 7933434
N-[1-(4-chlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3563023
8-chloro-2-(4-ethylphenyl)quinoline-4-carbohydrazide
CID 5172981
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
N-[(Z)-butan-2-ylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 9078554
8-chloro-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl chloride
CID 46779481
8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 23098533
8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide
CID 17310976

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide (CID 17349846) is 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide is C/C(CC(C)C)=N\NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12.
What is the InChIKey of 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is NHCIPDBHDLMXHT-MFKUBSTISA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-14(2)12-15(3)25-26-22(27)18-13-20(16-8-5-4-6-9-16)24-21-17(18)10-7-11-19(21)23/h4-11,13-14H,12H2,1-3H3,(H,26,27)/b25-15+.
What are the key properties of 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide?
8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 17349846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).