2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide

C18H18N2O2 — CID 135495015

IUPAC2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide
SMILESCC(=O)C(=C(C)O)/C(=N\c1ccccc1)Nc1ccccc1
InChIInChI=1S/C18H18N2O2/c1-13(21)17(14(2)22)18(19-15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h3-12,21H,1-2H3,(H,19,20)
InChIKeyKTWGQZMPYIGHJI-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.25
Rot. Bonds4

About 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide

2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide (PubChem CID 135495015) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide
PubChem CID135495015
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide
SMILESCC(=O)C(=C(C)O)/C(=N\c1ccccc1)Nc1ccccc1
InChIInChI=1S/C18H18N2O2/c1-13(21)17(14(2)22)18(19-15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h3-12,21H,1-2H3,(H,19,20)
InChIKeyKTWGQZMPYIGHJI-UHFFFAOYSA-N
XLogP4.25
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide?
The IUPAC name of 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide (CID 135495015) is 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide.
What is the SMILES notation for 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide?
The canonical SMILES for 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide is CC(=O)C(=C(C)O)/C(=N\c1ccccc1)Nc1ccccc1.
What is the InChIKey of 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide?
The InChIKey is KTWGQZMPYIGHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13(21)17(14(2)22)18(19-15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h3-12,21H,1-2H3,(H,19,20).
What are the key properties of 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide?
2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide has a molecular weight of 294.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-N,N'-diphenylbut-2-enimidamide is sourced from PubChem (CID 135495015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).