3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide

C23H20BrN3O4 — CID 171135912

IUPAC3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(C=NNC(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)cc1OC
InChIInChI=1S/C23H20BrN3O4/c1-30-20-10-9-15(11-21(20)31-2)14-25-27-23(29)17-6-4-8-19(13-17)26-22(28)16-5-3-7-18(24)12-16/h3-14H,1-2H3,(H,26,28)(H,27,29)
InChIKeyRGGKXJZSPARECD-UHFFFAOYSA-N
MW482.33 g/mol
LogP4.48
Rot. Bonds7

About 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide

3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide (PubChem CID 171135912) has the molecular formula C23H20BrN3O4 and a molecular weight of 482.33 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
PubChem CID171135912
Molecular FormulaC23H20BrN3O4
Molecular Weight482.33 g/mol
Exact Mass481.06
IUPAC Name3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(C=NNC(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)cc1OC
InChIInChI=1S/C23H20BrN3O4/c1-30-20-10-9-15(11-21(20)31-2)14-25-27-23(29)17-6-4-8-19(13-17)26-22(28)16-5-3-7-18(24)12-16/h3-14H,1-2H3,(H,26,28)(H,27,29)
InChIKeyRGGKXJZSPARECD-UHFFFAOYSA-N
XLogP4.48
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-N-[(3-iodo-4-methoxyphenyl)methylideneamino]benzamide
CID 71951596
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126230370
3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 3886581
N-[3-[[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136794081
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 71951566
3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6034793
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126223911
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide (CID 171135912) is 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide is COc1ccc(C=NNC(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)cc1OC.
What is the InChIKey of 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is RGGKXJZSPARECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O4/c1-30-20-10-9-15(11-21(20)31-2)14-25-27-23(29)17-6-4-8-19(13-17)26-22(28)16-5-3-7-18(24)12-16/h3-14H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide?
3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 482.33 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 171135912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).