Alphacetylmethadol

C23H31NO2 — CID 22308

IUPAC[(3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
SMILESCC[C@H](C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
InChIInChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1
InChIKeyXBMIVRRWGCYBTQ-XMSQKQJNSA-N
MW353.50 g/mol
LogP4.30
Rot. Bonds9

About Alphacetylmethadol

Alphacetylmethadol (PubChem CID 22308) has the molecular formula C23H31NO2 and a molecular weight of 353.50 g/mol. Its IUPAC name is [(3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate.

Molecular Properties

Compound NameAlphacetylmethadol
PubChem CID22308
Molecular FormulaC23H31NO2
Molecular Weight353.50 g/mol
Exact Mass353.24
IUPAC Name[(3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
SMILESCC[C@H](C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
InChIInChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1
InChIKeyXBMIVRRWGCYBTQ-XMSQKQJNSA-N
XLogP4.30
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity404

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze Alphacetylmethadol with MolForge

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

Launch Full Analysis

Related Compounds

Levomethadyl Acetate
CID 15130
Methadyl Acetate
CID 10517
Tilidine
CID 30131
Levomethadyl acetate hydrochloride
CID 39371
Alphamethadol
CID 62709
Noracymethadol
CID 15129
3-Heptanol, 6-(dimethylamino)-4,4-diphenyl-
CID 28397
Betacetylmethadol
CID 62710
Betamethadol
CID 10064061
Properidine
CID 62373
Tilidine Hydrochloride
CID 71393
Alphamethadol hydrochloride, (-)-
CID 3041255

Frequently Asked Questions

What is the IUPAC name of Alphacetylmethadol?
The IUPAC name of Alphacetylmethadol (CID 22308) is [(3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate.
What is the SMILES notation for Alphacetylmethadol?
The canonical SMILES for Alphacetylmethadol is CC[C@H](C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.
What is the InChIKey of Alphacetylmethadol?
The InChIKey is XBMIVRRWGCYBTQ-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1.
What are the key properties of Alphacetylmethadol?
Alphacetylmethadol has a molecular weight of 353.50 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Alphacetylmethadol is sourced from PubChem (CID 22308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).