(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide

C13H17NO3 — CID 6434085

IUPAC(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide
SMILESCC(CO)(CO)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(9-15,10-16)14-12(17)8-7-11-5-3-2-4-6-11/h2-8,15-16H,9-10H2,1H3,(H,14,17)/b8-7+
InChIKeyZSOFSSFAJJPLOF-BQYQJAHWSA-N
MW235.28 g/mol
LogP0.56
Rot. Bonds5

About (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide

(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide (PubChem CID 6434085) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide
PubChem CID6434085
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide
SMILESCC(CO)(CO)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(9-15,10-16)14-12(17)8-7-11-5-3-2-4-6-11/h2-8,15-16H,9-10H2,1H3,(H,14,17)/b8-7+
InChIKeyZSOFSSFAJJPLOF-BQYQJAHWSA-N
XLogP0.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide (CID 6434085) is (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide is CC(CO)(CO)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide?
The InChIKey is ZSOFSSFAJJPLOF-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(9-15,10-16)14-12(17)8-7-11-5-3-2-4-6-11/h2-8,15-16H,9-10H2,1H3,(H,14,17)/b8-7+.
What are the key properties of (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide?
(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide has a molecular weight of 235.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 6434085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).