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'}

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Related Compounds

1,1-bis(4-bromophenyl)urea;hydrochloride
CID 172731667
N',N'-bis(4-bromophenyl)oxamide
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(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
(3,4-dimethylphenyl)-[4-[2-(hydroxyamino)-2-oxoethyl]phenyl]carbamic acid
CID 87884333
N-(4-bromophenyl)-N-(4-methoxyphenyl)prop-2-enamide
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3-(N-acetyl-3,4-dimethylanilino)-N-(4-bromophenyl)propanamide
CID 113124580
N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38954090
1-(5-bromo-2-methylphenyl)-1-methylurea
CID 115168285
4-bromo-1,2-dimethylbenzene;carbon dioxide
CID 160763403
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046
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CID 889898
N,N,3,4-tetramethylaniline
CID 12595466

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).