(E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C25H31N3O3 — CID 50992331

IUPAC(E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(=O)N(C)CC1(c2ccccc2)CCN(Cc2ccc(/C=C/C(=O)NO)cc2)CC1
InChIInChI=1S/C25H31N3O3/c1-20(29)27(2)19-25(23-6-4-3-5-7-23)14-16-28(17-15-25)18-22-10-8-21(9-11-22)12-13-24(30)26-31/h3-13,31H,14-19H2,1-2H3,(H,26,30)/b13-12+
InChIKeyKMKIURMCGXKSEA-OUKQBFOZSA-N
MW421.54 g/mol
LogP3.22
Rot. Bonds7

About (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 50992331) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID50992331
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(=O)N(C)CC1(c2ccccc2)CCN(Cc2ccc(/C=C/C(=O)NO)cc2)CC1
InChIInChI=1S/C25H31N3O3/c1-20(29)27(2)19-25(23-6-4-3-5-7-23)14-16-28(17-15-25)18-22-10-8-21(9-11-22)12-13-24(30)26-31/h3-13,31H,14-19H2,1-2H3,(H,26,30)/b13-12+
InChIKeyKMKIURMCGXKSEA-OUKQBFOZSA-N
XLogP3.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-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)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 50992331) is (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is CC(=O)N(C)CC1(c2ccccc2)CCN(Cc2ccc(/C=C/C(=O)NO)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is KMKIURMCGXKSEA-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-20(29)27(2)19-25(23-6-4-3-5-7-23)14-16-28(17-15-25)18-22-10-8-21(9-11-22)12-13-24(30)26-31/h3-13,31H,14-19H2,1-2H3,(H,26,30)/b13-12+.
What are the key properties of (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 421.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 50992331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).