[(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium

C20H25BrN5O+ — CID 54406609

IUPAC[(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium
SMILESCN(C)CCC/[N+](C)=C(/Nc1ccc(C#N)cc1O)Nc1ccccc1Br
InChIInChI=1S/C20H24BrN5O/c1-25(2)11-6-12-26(3)20(23-17-8-5-4-7-16(17)21)24-18-10-9-15(14-22)13-19(18)27/h4-5,7-10,13H,6,11-12H2,1-3H3,(H2,23,24,27)/p+1
InChIKeyYVDNIRAMXFKGLL-UHFFFAOYSA-O
MW431.36 g/mol
LogP3.50
Rot. Bonds6

About [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium

[(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium (PubChem CID 54406609) has the molecular formula C20H25BrN5O+ and a molecular weight of 431.36 g/mol. Its IUPAC name is [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium.

Molecular Properties

Compound Name[(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium
PubChem CID54406609
Molecular FormulaC20H25BrN5O+
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Name[(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium
SMILESCN(C)CCC/[N+](C)=C(/Nc1ccc(C#N)cc1O)Nc1ccccc1Br
InChIInChI=1S/C20H24BrN5O/c1-25(2)11-6-12-26(3)20(23-17-8-5-4-7-16(17)21)24-18-10-9-15(14-22)13-19(18)27/h4-5,7-10,13H,6,11-12H2,1-3H3,(H2,23,24,27)/p+1
InChIKeyYVDNIRAMXFKGLL-UHFFFAOYSA-O
XLogP3.50
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromophenyl)-2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetamide
CID 24681265
1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea
CID 15549377
3-hydroxy-4-(2-propylanilino)benzonitrile
CID 143183099
N-(2-bromophenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 28583681
N-(2-bromophenyl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 28586901
N-(4-cyano-2-hydroxyphenyl)-2,2-dimethylbutanamide
CID 58716032
3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
CID 43722767
N-(2-bromo-4-cyanophenyl)-2-ethylbenzamide
CID 103817725
N-(2-bromophenyl)-2-[3-(dimethylamino)propyl-methylsulfonylamino]acetamide
CID 113150212
ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
CID 154157486
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
CID 63511053

Frequently Asked Questions

What is the IUPAC name of [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium?
The IUPAC name of [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium (CID 54406609) is [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium.
What is the SMILES notation for [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium?
The canonical SMILES for [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium is CN(C)CCC/[N+](C)=C(/Nc1ccc(C#N)cc1O)Nc1ccccc1Br.
What is the InChIKey of [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium?
The InChIKey is YVDNIRAMXFKGLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN5O/c1-25(2)11-6-12-26(3)20(23-17-8-5-4-7-16(17)21)24-18-10-9-15(14-22)13-19(18)27/h4-5,7-10,13H,6,11-12H2,1-3H3,(H2,23,24,27)/p+1.
What are the key properties of [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium?
[(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium has a molecular weight of 431.36 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium is sourced from PubChem (CID 54406609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).