[(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride

C22H30ClNO2 — CID 166642340

IUPAC[(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride
SMILESCCC(OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C22H29NO2.ClH/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,17,21,23H,5,16H2,1-4H3;1H/t17-,21?;/m0./s1
InChIKeyQOWPUUFVFLIYRR-JJTBHEEUSA-N
MW375.94 g/mol
LogP4.73
Rot. Bonds8

About [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride

[(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride (PubChem CID 166642340) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride
PubChem CID166642340
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name[(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride
SMILESCCC(OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C22H29NO2.ClH/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,17,21,23H,5,16H2,1-4H3;1H/t17-,21?;/m0./s1
InChIKeyQOWPUUFVFLIYRR-JJTBHEEUSA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Levomethadyl Acetate
CID 15130
Methadyl Acetate
CID 10517
Levomethadyl acetate hydrochloride
CID 39371
Alphacetylmethadol
CID 22308
Noracymethadol
CID 15129
Betacetylmethadol
CID 62710
Bicyclo(2.2.1)heptan-2-ylmethanamine hydrochloride
CID 135027
(6-Amino-4,4-diphenylheptan-3-yl) acetate
CID 170384
Ethyl (1R,2R)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate hydrochloride
CID 216867
Noracymethadol Hydrochloride
CID 11639413
3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, trans-(+)-
CID 216866
alpha-Acetylmethadol hydrochloride
CID 201444

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride?
The IUPAC name of [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride (CID 166642340) is [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride.
What is the SMILES notation for [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride?
The canonical SMILES for [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride is CCC(OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride?
The InChIKey is QOWPUUFVFLIYRR-JJTBHEEUSA-N. The full InChI is InChI=1S/C22H29NO2.ClH/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,17,21,23H,5,16H2,1-4H3;1H/t17-,21?;/m0./s1.
What are the key properties of [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride?
[(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride has a molecular weight of 375.94 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride is sourced from PubChem (CID 166642340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).