N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide

C22H19ClN4O2 — CID 58712775

IUPACN-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(Cl)ccc1NC(=O)c1cccnc1)c1ccc(C)cc1
InChIInChI=1S/C22H19ClN4O2/c1-14-5-7-16(8-6-14)15(2)26-27-22(29)19-12-18(23)9-10-20(19)25-21(28)17-4-3-11-24-13-17/h3-13H,1-2H3,(H,25,28)(H,27,29)/b26-15+
InChIKeyRPHHKANRTVMWLW-CVKSISIWSA-N
MW406.87 g/mol
LogP4.45
Rot. Bonds5

About N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide

N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 58712775) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide
PubChem CID58712775
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC NameN-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(Cl)ccc1NC(=O)c1cccnc1)c1ccc(C)cc1
InChIInChI=1S/C22H19ClN4O2/c1-14-5-7-16(8-6-14)15(2)26-27-22(29)19-12-18(23)9-10-20(19)25-21(28)17-4-3-11-24-13-17/h3-13H,1-2H3,(H,25,28)(H,27,29)/b26-15+
InChIKeyRPHHKANRTVMWLW-CVKSISIWSA-N
XLogP4.45
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.45
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-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]pyridine-3-carboxamide
CID 6216886
N-[2-(4-chlorophenyl)-4-methylphenyl]pyridine-3-carboxamide
CID 110442905
N-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]ethylideneamino]pyridine-3-carboxamide
CID 3265838
N-[(Z)-1-(4-iodophenyl)ethylideneamino]pyridine-3-carboxamide
CID 9059749
N-[(Z)-1-(2,4,5-trimethylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 9059755
N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide
CID 23107976
N-[1-(3,4-dimethylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4683801
N-[1-(4-tert-butylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4836871
4-chloro-2-(pyridine-3-carbonylamino)benzoic acid
CID 16772480
2-[(4-chlorobenzoyl)amino]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]benzamide
CID 6088613
N-[1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5006267
5-chloro-2-[(4-methylbenzoyl)amino]benzamide
CID 46934109

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide (CID 58712775) is N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide is C/C(=N\NC(=O)c1cc(Cl)ccc1NC(=O)c1cccnc1)c1ccc(C)cc1.
What is the InChIKey of N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is RPHHKANRTVMWLW-CVKSISIWSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-14-5-7-16(8-6-14)15(2)26-27-22(29)19-12-18(23)9-10-20(19)25-21(28)17-4-3-11-24-13-17/h3-13H,1-2H3,(H,25,28)(H,27,29)/b26-15+.
What are the key properties of N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide?
N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 58712775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).