2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide

C21H17ClN4O2 — CID 46496252

IUPAC2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)n1
InChIInChI=1S/C21H17ClN4O2/c1-14-6-4-9-17(24-14)13-23-26-20(27)15-7-5-8-16(12-15)25-21(28)18-10-2-3-11-19(18)22/h2-13H,1H3,(H,25,28)(H,26,27)/b23-13+
InChIKeyYWMBFGZQCHJOAP-YDZHTSKRSA-N
MW392.85 g/mol
LogP4.06
Rot. Bonds5

About 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide

2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 46496252) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID46496252
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)n1
InChIInChI=1S/C21H17ClN4O2/c1-14-6-4-9-17(24-14)13-23-26-20(27)15-7-5-8-16(12-15)25-21(28)18-10-2-3-11-19(18)22/h2-13H,1H3,(H,25,28)(H,26,27)/b23-13+
InChIKeyYWMBFGZQCHJOAP-YDZHTSKRSA-N
XLogP4.06
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.06
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

3-[(4-fluorobenzoyl)amino]-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]benzamide
CID 86809541
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]benzamide
CID 14987546
2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 46496124
2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide
CID 46496158
2-chloro-N-[3-[[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136897253
4-methyl-N-[4-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 126457990
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126225553
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
3-benzamido-N-[(E)-benzylideneamino]benzamide
CID 56690708
2,4-dichloro-N-[3-[N-[(2-chlorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 5078107
N-[6-(3-acetylanilino)-3-pyridinyl]-2-chlorobenzamide
CID 113020334

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 46496252) is 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide is Cc1cccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)n1.
What is the InChIKey of 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is YWMBFGZQCHJOAP-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-14-6-4-9-17(24-14)13-23-26-20(27)15-7-5-8-16(12-15)25-21(28)18-10-2-3-11-19(18)22/h2-13H,1H3,(H,25,28)(H,26,27)/b23-13+.
What are the key properties of 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 392.85 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 46496252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).