[(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate

C23H31NO2 — CID 15130

💊View drug profile → levomethadyl acetate
IUPAC[(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
SMILESCC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
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-/m0/s1
InChIKeyXBMIVRRWGCYBTQ-AVRDEDQJSA-N
MW353.51 g/mol
LogP4.65
Rot. Bonds8

About [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate

[(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate (PubChem CID 15130) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
PubChem CID15130
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name[(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
SMILESCC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
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-/m0/s1
InChIKeyXBMIVRRWGCYBTQ-AVRDEDQJSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methadyl Acetate
CID 10517
Tilidine
CID 30131
Levomethadyl acetate hydrochloride
CID 39371
Alphamethadol
CID 62709
Alphacetylmethadol
CID 22308
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 [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate?
The IUPAC name of [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate (CID 15130) is [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate is CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate?
The InChIKey is XBMIVRRWGCYBTQ-AVRDEDQJSA-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-/m0/s1.
What are the key properties of [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate?
[(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate has a molecular weight of 353.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate is sourced from PubChem (CID 15130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).