N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide

C25H23Br2N3O4 — CID 3875068

IUPACN'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
SMILESCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H23Br2N3O4/c1-16(24(31)29-21-11-7-6-10-19(21)26)25(32)30-28-14-18-12-20(27)23(22(13-18)33-2)34-15-17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeySJYVZTDQZVMAIR-UHFFFAOYSA-N
MW589.28 g/mol
LogP5.52
Rot. Bonds9

About N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide

N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide (PubChem CID 3875068) has the molecular formula C25H23Br2N3O4 and a molecular weight of 589.28 g/mol. Its IUPAC name is N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
PubChem CID3875068
Molecular FormulaC25H23Br2N3O4
Molecular Weight589.28 g/mol
Exact Mass587.01
IUPAC NameN'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
SMILESCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H23Br2N3O4/c1-16(24(31)29-21-11-7-6-10-19(21)26)25(32)30-28-14-18-12-20(27)23(22(13-18)33-2)34-15-17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeySJYVZTDQZVMAIR-UHFFFAOYSA-N
XLogP5.52
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.28
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 5138662
N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
CID 4285375
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3971925
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3657472
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N-(2-bromophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]-2-methylpropanediamide
CID 5180733
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5218424
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-methylpropanediamide
CID 3636163

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide?
The IUPAC name of N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide (CID 3875068) is N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide.
What is the SMILES notation for N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide?
The canonical SMILES for N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide is COc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide?
The InChIKey is SJYVZTDQZVMAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2N3O4/c1-16(24(31)29-21-11-7-6-10-19(21)26)25(32)30-28-14-18-12-20(27)23(22(13-18)33-2)34-15-17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide?
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide has a molecular weight of 589.28 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide is sourced from PubChem (CID 3875068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).