N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide

C22H19BrN4O2 — CID 58712842

IUPACN-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccccn2)cc1C
InChIInChI=1S/C22H19BrN4O2/c1-14-6-7-16(11-15(14)2)13-25-27-21(28)18-12-17(23)8-9-19(18)26-22(29)20-5-3-4-10-24-20/h3-13H,1-2H3,(H,26,29)(H,27,28)/b25-13+
InChIKeyMDYGOMPHAHSLSL-DHRITJCHSA-N
MW451.32 g/mol
LogP4.48
Rot. Bonds5

About N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide

N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide (PubChem CID 58712842) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
PubChem CID58712842
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC NameN-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccccn2)cc1C
InChIInChI=1S/C22H19BrN4O2/c1-14-6-7-16(11-15(14)2)13-25-27-21(28)18-12-17(23)8-9-19(18)26-22(29)20-5-3-4-10-24-20/h3-13H,1-2H3,(H,26,29)(H,27,28)/b25-13+
InChIKeyMDYGOMPHAHSLSL-DHRITJCHSA-N
XLogP4.48
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.48
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-[2-[[(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66637366
N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66638175
5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide
CID 23108160
2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 23107878
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 66638646
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66637764
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 58712828
N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23107340
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 5411322
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 760222
N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
CID 66638176
2-[(3,4-dimethoxybenzoyl)amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-methylbenzamide
CID 23107625

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide (CID 58712842) is N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide is Cc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccccn2)cc1C.
What is the InChIKey of N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide?
The InChIKey is MDYGOMPHAHSLSL-DHRITJCHSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-14-6-7-16(11-15(14)2)13-25-27-21(28)18-12-17(23)8-9-19(18)26-22(29)20-5-3-4-10-24-20/h3-13H,1-2H3,(H,26,29)(H,27,28)/b25-13+.
What are the key properties of N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide?
N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 451.32 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 58712842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).