N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide

C25H20BrN3O2 — CID 5224979

IUPACN-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide
SMILESCC(C(=O)NN=Cc1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1Br
InChIInChI=1S/C25H20BrN3O2/c1-16(24(30)28-23-13-7-6-12-22(23)26)25(31)29-27-15-21-19-10-4-2-8-17(19)14-18-9-3-5-11-20(18)21/h2-16H,1H3,(H,28,30)(H,29,31)
InChIKeyWSEFFHZVWNKJIS-UHFFFAOYSA-N
MW474.36 g/mol
LogP5.48
Rot. Bonds5

About N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide

N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide (PubChem CID 5224979) has the molecular formula C25H20BrN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide
PubChem CID5224979
Molecular FormulaC25H20BrN3O2
Molecular Weight474.36 g/mol
Exact Mass473.07
IUPAC NameN-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide
SMILESCC(C(=O)NN=Cc1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1Br
InChIInChI=1S/C25H20BrN3O2/c1-16(24(30)28-23-13-7-6-12-22(23)26)25(31)29-27-15-21-19-10-4-2-8-17(19)14-18-9-3-5-11-20(18)21/h2-16H,1H3,(H,28,30)(H,29,31)
InChIKeyWSEFFHZVWNKJIS-UHFFFAOYSA-N
XLogP5.48
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide
CID 4311948
N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide
CID 609050
N-(2-bromophenyl)-N'-[[4-(dimethylamino)phenyl]methylideneamino]-2-methylpropanediamide
CID 3874134
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3431926
N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
CID 4285375
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 5138662
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3971925
N-(2-bromophenyl)-N'-[(2-ethoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 4619867
N-(2-bromophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]-2-methylpropanediamide
CID 5180733
N-(2-bromophenyl)-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3487671
(2R)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 129439640
(2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 129439639

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide?
The IUPAC name of N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide (CID 5224979) is N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide.
What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide?
The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide is CC(C(=O)NN=Cc1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1Br.
What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide?
The InChIKey is WSEFFHZVWNKJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2/c1-16(24(30)28-23-13-7-6-12-22(23)26)25(31)29-27-15-21-19-10-4-2-8-17(19)14-18-9-3-5-11-20(18)21/h2-16H,1H3,(H,28,30)(H,29,31).
What are the key properties of N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide?
N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide has a molecular weight of 474.36 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide is sourced from PubChem (CID 5224979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).