[(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate

C22H29NO2 — CID 71751166

IUPAC[(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate
SMILES[2H]C([2H])([2H])C[C@H](OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO2/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/t17-,21-/m0/s1/i1D3
InChIKeyVWCUGCYZZGRKEE-XBFUWUMBSA-N
MW342.50 g/mol
LogP4.31
Rot. Bonds9

About [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate

[(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate (PubChem CID 71751166) has the molecular formula C22H29NO2 and a molecular weight of 342.50 g/mol. Its IUPAC name is [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate
PubChem CID71751166
Molecular FormulaC22H29NO2
Molecular Weight342.50 g/mol
Exact Mass342.24
IUPAC Name[(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate
SMILES[2H]C([2H])([2H])C[C@H](OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO2/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/t17-,21-/m0/s1/i1D3
InChIKeyVWCUGCYZZGRKEE-XBFUWUMBSA-N
XLogP4.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate with MolForge

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Related Compounds

[6-(dimethylamino)-4,4-diphenylhexan-3-yl] acetate
CID 547389
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854
(6R)-6-(methylamino)-4,4-diphenylheptan-3-one
CID 131842164
(3R)-3-(methylamino)-1,1-diphenylbutan-1-ol
CID 129362138
(2R)-N,4-dimethyl-4-phenylpentan-2-amine
CID 42077724
(1-methoxy-1,1-diphenylpropan-2-yl) 3-oxobutanoate
CID 174762715
N-butan-2-yl-2,2-difluoro-2-phenylacetamide
CID 164554338
methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072
methyl 2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 60781932
methyl (2S)-2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 43786736
benzoic acid;N,6-dimethylhept-5-en-2-amine
CID 138630133

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate?
The IUPAC name of [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate (CID 71751166) is [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate is [2H]C([2H])([2H])C[C@H](OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate?
The InChIKey is VWCUGCYZZGRKEE-XBFUWUMBSA-N. The full InChI is InChI=1S/C22H29NO2/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/t17-,21-/m0/s1/i1D3.
What are the key properties of [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate?
[(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate has a molecular weight of 342.50 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate is sourced from PubChem (CID 71751166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).