3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide

C14H12BrN3O2 — CID 681048

IUPAC3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide
SMILESCOc1ccc(C(=O)NN=Cc2cccnc2)cc1Br
InChIInChI=1S/C14H12BrN3O2/c1-20-13-5-4-11(7-12(13)15)14(19)18-17-9-10-3-2-6-16-8-10/h2-9H,1H3,(H,18,19)
InChIKeyBEKQAAMVCUWWMW-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.62
Rot. Bonds4

About 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide

3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide (PubChem CID 681048) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide
PubChem CID681048
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide
SMILESCOc1ccc(C(=O)NN=Cc2cccnc2)cc1Br
InChIInChI=1S/C14H12BrN3O2/c1-20-13-5-4-11(7-12(13)15)14(19)18-17-9-10-3-2-6-16-8-10/h2-9H,1H3,(H,18,19)
InChIKeyBEKQAAMVCUWWMW-UHFFFAOYSA-N
XLogP2.62
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.62
H-Bond Donors ≤ 51
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-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637300
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136777408
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 1124780
4-(2,5-dimethylpyrrol-1-yl)-N-(pyridin-3-ylmethylideneamino)benzamide
CID 3478263
3-chloro-4-methyl-N-(pyridin-3-ylmethylideneamino)benzamide
CID 1072497
2-methyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyridine-4-carboxamide
CID 24839706
6-methyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyridine-3-carboxamide
CID 6070249
N-[(E)-[3-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126309366
3-bromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 135419973
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide (CID 681048) is 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide is COc1ccc(C(=O)NN=Cc2cccnc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide?
The InChIKey is BEKQAAMVCUWWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-20-13-5-4-11(7-12(13)15)14(19)18-17-9-10-3-2-6-16-8-10/h2-9H,1H3,(H,18,19).
What are the key properties of 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide?
3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide has a molecular weight of 334.17 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide is sourced from PubChem (CID 681048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).