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

C18H17BrN2O2 — CID 71511657

IUPAC(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
SMILESCc1ccc(NC(=O)/C=C\C(=O)Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H17BrN2O2/c1-12-3-6-16(11-13(12)2)21-18(23)10-9-17(22)20-15-7-4-14(19)5-8-15/h3-11H,1-2H3,(H,20,22)(H,21,23)/b10-9-
InChIKeyRIVWPTGWXJGJCL-KTKRTIGZSA-N
MW373.25 g/mol
LogP4.20
Rot. Bonds4

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

(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide (PubChem CID 71511657) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
PubChem CID71511657
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
SMILESCc1ccc(NC(=O)/C=C\C(=O)Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H17BrN2O2/c1-12-3-6-16(11-13(12)2)21-18(23)10-9-17(22)20-15-7-4-14(19)5-8-15/h3-11H,1-2H3,(H,20,22)(H,21,23)/b10-9-
InChIKeyRIVWPTGWXJGJCL-KTKRTIGZSA-N
XLogP4.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(Z)-N-(4-bromophenyl)-3-(dimethylamino)prop-2-enamide
CID 20850493
2-(4-bromophenyl)-N-(3,4-dimethylphenyl)acetamide
CID 2268328
3-[(4-bromophenyl)carbamoylamino]-N-(3,4-dimethylphenyl)propanamide
CID 55765106
3-(4-bromoanilino)-N-(3,4-dimethylphenyl)propanamide
CID 109035446
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
1-[2-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)urea
CID 108894116
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
(2E,4E)-N-(3-bromo-4-methylphenyl)hexa-2,4-dienamide
CID 55027801
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide (CID 71511657) is (Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide is Cc1ccc(NC(=O)/C=C\C(=O)Nc2ccc(Br)cc2)cc1C.
What is the InChIKey of (Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide?
The InChIKey is RIVWPTGWXJGJCL-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-12-3-6-16(11-13(12)2)21-18(23)10-9-17(22)20-15-7-4-14(19)5-8-15/h3-11H,1-2H3,(H,20,22)(H,21,23)/b10-9-.
What are the key properties of (Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide?
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide has a molecular weight of 373.25 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide is sourced from PubChem (CID 71511657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).