3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide

C19H24BrN5O — CID 138523815

IUPAC3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide
SMILESCC(CNc1ccc(C(N)=O)cc1N)=C(C)CNc1cccc(Br)c1N
InChIInChI=1S/C19H24BrN5O/c1-11(9-24-16-7-6-13(19(23)26)8-15(16)21)12(2)10-25-17-5-3-4-14(20)18(17)22/h3-8,24-25H,9-10,21-22H2,1-2H3,(H2,23,26)
InChIKeyBMHSFKAYJDNTGM-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.57
Rot. Bonds7

About 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide

3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide (PubChem CID 138523815) has the molecular formula C19H24BrN5O and a molecular weight of 418.34 g/mol. Its IUPAC name is 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide.

Molecular Properties

Compound Name3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide
PubChem CID138523815
Molecular FormulaC19H24BrN5O
Molecular Weight418.34 g/mol
Exact Mass417.12
IUPAC Name3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide
SMILESCC(CNc1ccc(C(N)=O)cc1N)=C(C)CNc1cccc(Br)c1N
InChIInChI=1S/C19H24BrN5O/c1-11(9-24-16-7-6-13(19(23)26)8-15(16)21)12(2)10-25-17-5-3-4-14(20)18(17)22/h3-8,24-25H,9-10,21-22H2,1-2H3,(H2,23,26)
InChIKeyBMHSFKAYJDNTGM-UHFFFAOYSA-N
XLogP3.57
TPSA119.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide 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

3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
3-amino-4-(ethylamino)benzamide
CID 43448330
3-amino-4-[[2-(dimethylamino)-2-oxoethyl]amino]benzamide
CID 43448478
4-amino-3-(2,6-dibromoanilino)benzamide
CID 107596524
4-amino-3-(2-bromoanilino)benzamide
CID 55191226
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-amino-4-(3-methylbut-2-enylamino)benzamide
CID 106182418
3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide
CID 138527680
3-amino-4-(3-methylsulfinylpropylamino)benzamide
CID 113487205
3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide
CID 156790437
3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
3-amino-4-[(2-methoxyphenyl)methylamino]benzamide
CID 43448336

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide?
The IUPAC name of 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide (CID 138523815) is 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide.
What is the SMILES notation for 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide?
The canonical SMILES for 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide is CC(CNc1ccc(C(N)=O)cc1N)=C(C)CNc1cccc(Br)c1N.
What is the InChIKey of 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide?
The InChIKey is BMHSFKAYJDNTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O/c1-11(9-24-16-7-6-13(19(23)26)8-15(16)21)12(2)10-25-17-5-3-4-14(20)18(17)22/h3-8,24-25H,9-10,21-22H2,1-2H3,(H2,23,26).
What are the key properties of 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide?
3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide has a molecular weight of 418.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide is sourced from PubChem (CID 138523815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).