2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide

C14H12ClN3O — CID 71952051

IUPAC2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide
SMILESCc1ccc(C(=O)NN=Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C14H12ClN3O/c1-10-2-3-12(13(15)8-10)14(19)18-17-9-11-4-6-16-7-5-11/h2-9H,1H3,(H,18,19)
InChIKeyKFDDTIHJYCFMGA-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide

2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide (PubChem CID 71952051) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide
PubChem CID71952051
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide
SMILESCc1ccc(C(=O)NN=Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C14H12ClN3O/c1-10-2-3-12(13(15)8-10)14(19)18-17-9-11-4-6-16-7-5-11/h2-9H,1H3,(H,18,19)
InChIKeyKFDDTIHJYCFMGA-UHFFFAOYSA-N
XLogP2.81
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.81
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

2-chloro-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137170826
2-chloro-N-[(3-chlorophenyl)methylideneamino]-4-methylbenzamide
CID 71952071
4-chloro-2-hydroxy-N-(pyridin-4-ylmethylideneamino)benzamide
CID 867441
2-chloro-N-[(Z)-(4-methoxy-3-methylphenyl)methylideneamino]-4-methylbenzamide
CID 126060129
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7369666
2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126060251
2-chloro-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 40963819
2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126061899
2-chloro-4-methyl-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857524
2-chloro-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135905932
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559
2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 126057715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide?
The IUPAC name of 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide (CID 71952051) is 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide is Cc1ccc(C(=O)NN=Cc2ccncc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide?
The InChIKey is KFDDTIHJYCFMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-10-2-3-12(13(15)8-10)14(19)18-17-9-11-4-6-16-7-5-11/h2-9H,1H3,(H,18,19).
What are the key properties of 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide?
2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide has a molecular weight of 273.72 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide is sourced from PubChem (CID 71952051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).