5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide

C24H22BrN3O4 — CID 23107445

IUPAC5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(C)c2)c1
InChIInChI=1S/C24H22BrN3O4/c1-15-5-4-6-16(9-15)14-26-28-24(30)21-12-18(25)7-8-22(21)27-23(29)17-10-19(31-2)13-20(11-17)32-3/h4-14H,1-3H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyCWSYMCXSFSZXNR-VULFUBBASA-N
MW496.36 g/mol
LogP4.79
Rot. Bonds7

About 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide

5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide (PubChem CID 23107445) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
PubChem CID23107445
Molecular FormulaC24H22BrN3O4
Molecular Weight496.36 g/mol
Exact Mass495.08
IUPAC Name5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(C)c2)c1
InChIInChI=1S/C24H22BrN3O4/c1-15-5-4-6-16(9-15)14-26-28-24(30)21-12-18(25)7-8-22(21)27-23(29)17-10-19(31-2)13-20(11-17)32-3/h4-14H,1-3H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyCWSYMCXSFSZXNR-VULFUBBASA-N
XLogP4.79
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.79
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

N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66638175
2-amino-5-bromo-N-[(3-methylphenyl)methylideneamino]benzamide
CID 67494279
5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
CID 87086148
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 5427556
5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107642
5-bromo-N-[(3-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 66638318
4-methoxy-N-[(3-methylphenyl)methylideneamino]benzamide
CID 913508
5-bromo-2-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 5335668
4-bromo-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 5332246
4-bromo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5407444
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 66637987
5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 23108099

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide (CID 23107445) is 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide is COc1cc(OC)cc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(C)c2)c1.
What is the InChIKey of 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide?
The InChIKey is CWSYMCXSFSZXNR-VULFUBBASA-N. The full InChI is InChI=1S/C24H22BrN3O4/c1-15-5-4-6-16(9-15)14-26-28-24(30)21-12-18(25)7-8-22(21)27-23(29)17-10-19(31-2)13-20(11-17)32-3/h4-14H,1-3H3,(H,27,29)(H,28,30)/b26-14+.
What are the key properties of 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide?
5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide has a molecular weight of 496.36 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23107445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).