N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide

C18H17BrN2O2 — CID 71246778

IUPACN'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
SMILESCc1ccc(N(C(=O)C=CC(N)=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H17BrN2O2/c1-12-3-6-16(11-13(12)2)21(18(23)10-9-17(20)22)15-7-4-14(19)5-8-15/h3-11H,1-2H3,(H2,20,22)
InChIKeyKWOWEBPGYZPBTO-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.77
Rot. Bonds4

About N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide

N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide (PubChem CID 71246778) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide.

Molecular Properties

Compound NameN'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
PubChem CID71246778
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC NameN'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
SMILESCc1ccc(N(C(=O)C=CC(N)=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H17BrN2O2/c1-12-3-6-16(11-13(12)2)21(18(23)10-9-17(20)22)15-7-4-14(19)5-8-15/h3-11H,1-2H3,(H2,20,22)
InChIKeyKWOWEBPGYZPBTO-UHFFFAOYSA-N
XLogP3.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide?
The IUPAC name of N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide (CID 71246778) is N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide.
What is the SMILES notation for N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide?
The canonical SMILES for N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide is Cc1ccc(N(C(=O)C=CC(N)=O)c2ccc(Br)cc2)cc1C.
What is the InChIKey of N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide?
The InChIKey is KWOWEBPGYZPBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-12-3-6-16(11-13(12)2)21(18(23)10-9-17(20)22)15-7-4-14(19)5-8-15/h3-11H,1-2H3,(H2,20,22).
What are the key properties of N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide?
N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide has a molecular weight of 373.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide is sourced from PubChem (CID 71246778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).