N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

C25H24BrN3O4 — CID 3955982

IUPACN'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C25H24BrN3O4/c1-32-21-10-8-20(9-11-21)28-24(30)13-14-25(31)29-27-16-19-7-12-23(22(26)15-19)33-17-18-5-3-2-4-6-18/h2-12,15-16H,13-14,17H2,1H3,(H,28,30)(H,29,31)
InChIKeyZMGKBEBTJDNZDM-UHFFFAOYSA-N
MW510.39 g/mol
LogP4.91
Rot. Bonds10

About N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (PubChem CID 3955982) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
PubChem CID3955982
Molecular FormulaC25H24BrN3O4
Molecular Weight510.39 g/mol
Exact Mass509.10
IUPAC NameN'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C25H24BrN3O4/c1-32-21-10-8-20(9-11-21)28-24(30)13-14-25(31)29-27-16-19-7-12-23(22(26)15-19)33-17-18-5-3-2-4-6-18/h2-12,15-16H,13-14,17H2,1H3,(H,28,30)(H,29,31)
InChIKeyZMGKBEBTJDNZDM-UHFFFAOYSA-N
XLogP4.91
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.91
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'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3984662
N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3636874
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 4014434
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
4-acetamido-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4644510
N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3933609
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 3912997
N-(2-bromophenyl)-N'-[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5244013
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246135
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5135445
N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3373241
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (CID 3955982) is N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is COc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The InChIKey is ZMGKBEBTJDNZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-32-21-10-8-20(9-11-21)28-24(30)13-14-25(31)29-27-16-19-7-12-23(22(26)15-19)33-17-18-5-3-2-4-6-18/h2-12,15-16H,13-14,17H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide has a molecular weight of 510.39 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 3955982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).