(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide

C17H15ClN2O2 — CID 88680256

IUPAC(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide
SMILESC/C(C(=O)Nc1ccccc1)=C(\Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15ClN2O2/c1-12(16(21)19-13-8-4-2-5-9-13)15(18)17(22)20-14-10-6-3-7-11-14/h2-11H,1H3,(H,19,21)(H,20,22)/b15-12+
InChIKeyQKOCYHPMAJJRIC-NTCAYCPXSA-N
MW314.77 g/mol
LogP3.78
Rot. Bonds4

About (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide

(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide (PubChem CID 88680256) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide.

Molecular Properties

Compound Name(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide
PubChem CID88680256
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide
SMILESC/C(C(=O)Nc1ccccc1)=C(\Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15ClN2O2/c1-12(16(21)19-13-8-4-2-5-9-13)15(18)17(22)20-14-10-6-3-7-11-14/h2-11H,1H3,(H,19,21)(H,20,22)/b15-12+
InChIKeyQKOCYHPMAJJRIC-NTCAYCPXSA-N
XLogP3.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.78
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)-2-methyl-3-(methylamino)-N-phenylbut-2-enamide
CID 70960210
ethane;N-phenylcarbamoyl chloride
CID 91362970
cobalt;N-phenylacetamide
CID 158689050
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
4-methyl-2-methylidene-N-phenylpent-4-enamide
CID 53236011
N'-hydroxy-N-phenyloxamide
CID 5008441
2-anilino-N-phenylprop-2-enamide
CID 20522355
acetyl bromide;N-phenylacetamide
CID 175285562
potassium 2-anilino-2-oxoacetate
CID 23690423
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide
CID 15686673

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide?
The IUPAC name of (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide (CID 88680256) is (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide.
What is the SMILES notation for (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide?
The canonical SMILES for (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide is C/C(C(=O)Nc1ccccc1)=C(\Cl)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide?
The InChIKey is QKOCYHPMAJJRIC-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-12(16(21)19-13-8-4-2-5-9-13)15(18)17(22)20-14-10-6-3-7-11-14/h2-11H,1H3,(H,19,21)(H,20,22)/b15-12+.
What are the key properties of (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide?
(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide has a molecular weight of 314.77 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide is sourced from PubChem (CID 88680256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).