2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate

C20H25NO3 — CID 76974357

IUPAC2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3/i1D3,4D2
InChIKeyRHUWRJWFHUKVED-SGEUAGPISA-N
MW332.45 g/mol
LogP3.07
Rot. Bonds9

About 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate

2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate (PubChem CID 76974357) has the molecular formula C20H25NO3 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate
PubChem CID76974357
Molecular FormulaC20H25NO3
Molecular Weight332.45 g/mol
Exact Mass332.21
IUPAC Name2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3/i1D3,4D2
InChIKeyRHUWRJWFHUKVED-SGEUAGPISA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)ethyl 2-chloro-2,2-diphenylacetate;hydrochloride
CID 6451501
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
2-[butyl(ethyl)amino]ethyl 2-methoxy-2,2-diphenylacetate
CID 17997
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
2-(dimethylamino)ethyl 2-chloro-2-phenylacetate
CID 101188921
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
2-(dimethylamino)ethyl 2-hydroxy-2-phenylacetate
CID 23617342
2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
CID 6453495
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
2-(dimethylamino)ethyl (E)-4-phenylbut-3-enoate
CID 102115295
tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)
CID 163339088
O-[2-(dimethylamino)ethyl] benzenecarbothioate
CID 28187

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate?
The IUPAC name of 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate (CID 76974357) is 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate is [2H]C([2H])([2H])C([2H])([2H])OC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate?
The InChIKey is RHUWRJWFHUKVED-SGEUAGPISA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3/i1D3,4D2.
What are the key properties of 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate?
2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate has a molecular weight of 332.45 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-(1,1,2,2,2-pentadeuterioethoxy)-2,2-diphenylacetate is sourced from PubChem (CID 76974357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).