2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide

C20H22N2O2 — CID 150785821

IUPAC2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide
SMILESCC(=O)C(=C(C)O)/C(=N\c1ccc(C)cc1)Nc1ccc(C)cc1
InChIInChI=1S/C20H22N2O2/c1-13-5-9-17(10-6-13)21-20(19(15(3)23)16(4)24)22-18-11-7-14(2)8-12-18/h5-12,23H,1-4H3,(H,21,22)
InChIKeyXXEMZIGNECFXJS-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.87
Rot. Bonds4

About 2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide

2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide (PubChem CID 150785821) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide
PubChem CID150785821
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide
SMILESCC(=O)C(=C(C)O)/C(=N\c1ccc(C)cc1)Nc1ccc(C)cc1
InChIInChI=1S/C20H22N2O2/c1-13-5-9-17(10-6-13)21-20(19(15(3)23)16(4)24)22-18-11-7-14(2)8-12-18/h5-12,23H,1-4H3,(H,21,22)
InChIKeyXXEMZIGNECFXJS-UHFFFAOYSA-N
XLogP4.87
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.87
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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Related Compounds

1-N,2-N-bis(4-fluorophenyl)-1-N',2-N'-bis(4-methylphenyl)ethanediimidamide
CID 4105169
N-(4-methylphenyl)acetamide
CID 7684
Selenourea, N,N'-bis(4-methylphenyl)-
CID 6329260
(2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide
CID 135972623
[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate
CID 68500642
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
2-[4-[[N'-(4-methylphenyl)-N-phenylcarbamimidoyl]amino]phenyl]acetamide
CID 100967758
N-[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]acetamide
CID 137186099
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
N'-(3-chlorophenyl)-N-(4-methylanilino)-2-oxopropanimidamide
CID 3623188
benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate
CID 10927602

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide?
The IUPAC name of 2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide (CID 150785821) is 2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide.
What is the SMILES notation for 2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide?
The canonical SMILES for 2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide is CC(=O)C(=C(C)O)/C(=N\c1ccc(C)cc1)Nc1ccc(C)cc1.
What is the InChIKey of 2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide?
The InChIKey is XXEMZIGNECFXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-13-5-9-17(10-6-13)21-20(19(15(3)23)16(4)24)22-18-11-7-14(2)8-12-18/h5-12,23H,1-4H3,(H,21,22).
What are the key properties of 2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide?
2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide has a molecular weight of 322.41 g/mol, XLogP of 4.87, 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'-bis(4-methylphenyl)but-2-enimidamide is sourced from PubChem (CID 150785821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).