N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide

C22H18BrN3O4 — CID 50906050

IUPACN-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(/C=N/N(C(=O)c2cccnc2)C(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C22H18BrN3O4/c1-29-19-10-9-15(12-20(19)30-2)13-25-26(21(27)16-6-5-11-24-14-16)22(28)17-7-3-4-8-18(17)23/h3-14H,1-2H3/b25-13+
InChIKeyOHMDGPFMNMXBHQ-DHRITJCHSA-N
MW468.31 g/mol
LogP4.18
Rot. Bonds6

About N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide

N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 50906050) has the molecular formula C22H18BrN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID50906050
Molecular FormulaC22H18BrN3O4
Molecular Weight468.31 g/mol
Exact Mass467.05
IUPAC NameN-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(/C=N/N(C(=O)c2cccnc2)C(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C22H18BrN3O4/c1-29-19-10-9-15(12-20(19)30-2)13-25-26(21(27)16-6-5-11-24-14-16)22(28)17-7-3-4-8-18(17)23/h3-14H,1-2H3/b25-13+
InChIKeyOHMDGPFMNMXBHQ-DHRITJCHSA-N
XLogP4.18
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-4-(2-(3-pyridinylcarbonyl)carbohydrazonoyl)phenyl 3-bromobenzoate
CID 5340144
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6905925
2-Bromo-3'',4''-dimethoxy-biphenyl-4-carboxylic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14570100
[5-(4-Bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
CID 3621358
(3-(4-bromophenyl)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-3-yl)methanone
CID 4246771
2-Methoxy-4-[2-(2-pyridinylcarbonyl)carbonohydrazonoyl]phenyl 4-bromobenzoate
CID 5334211
2-Methoxy-4-[2-(2-pyridinylcarbonyl)carbonohydrazonoyl]phenyl 2-bromobenzoate
CID 5334544
N'-[(Z)-(2H-1,3-Benzodioxol-5-YL)methylidene]-5-bromopyridine-3-carbohydrazide
CID 5404733
3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6879034
2-methoxy-4-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}phenyl 4-methoxybenzoate
CID 6905886
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 6905944
4-[(E)-(isonicotinoylhydrazono)methyl]-2-methoxyphenyl 3-bromobenzoate
CID 9597814

Frequently Asked Questions

What is the IUPAC name of N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 50906050) is N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is COc1ccc(/C=N/N(C(=O)c2cccnc2)C(=O)c2ccccc2Br)cc1OC.
What is the InChIKey of N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is OHMDGPFMNMXBHQ-DHRITJCHSA-N. The full InChI is InChI=1S/C22H18BrN3O4/c1-29-19-10-9-15(12-20(19)30-2)13-25-26(21(27)16-6-5-11-24-14-16)22(28)17-7-3-4-8-18(17)23/h3-14H,1-2H3/b25-13+.
What are the key properties of N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 468.31 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromobenzoyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 50906050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).