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(E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide

C17H25NO3 — CID 110002888

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide
SMILESCOCC(C)(CCO)NC(=O)C/C=C/c1ccc(C)cc1
InChIInChI=1S/C17H25NO3/c1-14-7-9-15(10-8-14)5-4-6-16(20)18-17(2,11-12-19)13-21-3/h4-5,7-10,19H,6,11-13H2,1-3H3,(H,18,20)/b5-4+
InChIKeyZNANXEGZQDHWQW-SNAWJCMRSA-N
MW291.39 g/mol
LogP2.30
Rot. Bonds8

About (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide

(E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide (PubChem CID 110002888) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide
PubChem CID110002888
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide
SMILESCOCC(C)(CCO)NC(=O)C/C=C/c1ccc(C)cc1
InChIInChI=1S/C17H25NO3/c1-14-7-9-15(10-8-14)5-4-6-16(20)18-17(2,11-12-19)13-21-3/h4-5,7-10,19H,6,11-13H2,1-3H3,(H,18,20)/b5-4+
InChIKeyZNANXEGZQDHWQW-SNAWJCMRSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide?
The IUPAC name of (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide (CID 110002888) is (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide.
What is the SMILES notation for (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide?
The canonical SMILES for (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide is COCC(C)(CCO)NC(=O)C/C=C/c1ccc(C)cc1.
What is the InChIKey of (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide?
The InChIKey is ZNANXEGZQDHWQW-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H25NO3/c1-14-7-9-15(10-8-14)5-4-6-16(20)18-17(2,11-12-19)13-21-3/h4-5,7-10,19H,6,11-13H2,1-3H3,(H,18,20)/b5-4+.
What are the key properties of (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide?
(E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide has a molecular weight of 291.39 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide is sourced from PubChem (CID 110002888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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