deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate

C21H25ClN2O3 — CID 25213802

IUPACdeuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate
SMILES[2H]OC(=O)COC([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C(c2ccccc2)c2ccc(Cl)cc2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/i10D2,11D2,12D2,13D2,14D2,15D2/hD
InChIKeyZKLPARSLTMPFCP-IVYMMNDJSA-N
MW401.97 g/mol
LogP3.15
Rot. Bonds8

About deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate

deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate (PubChem CID 25213802) has the molecular formula C21H25ClN2O3 and a molecular weight of 401.97 g/mol. Its IUPAC name is deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate.

Molecular Properties

Compound Namedeuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate
PubChem CID25213802
Molecular FormulaC21H25ClN2O3
Molecular Weight401.97 g/mol
Exact Mass401.24
IUPAC Namedeuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate
SMILES[2H]OC(=O)COC([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C(c2ccccc2)c2ccc(Cl)cc2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/i10D2,11D2,12D2,13D2,14D2,15D2/hD
InChIKeyZKLPARSLTMPFCP-IVYMMNDJSA-N
XLogP3.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.97
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate with MolForge

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Related Compounds

2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride
CID 171394513
2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid
CID 25214274
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine
CID 46780996
1-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]propan-2-one
CID 58692302
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
chloro 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 176914942
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 76968869
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955

Frequently Asked Questions

What is the IUPAC name of deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate?
The IUPAC name of deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate (CID 25213802) is deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate.
What is the SMILES notation for deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate?
The canonical SMILES for deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate is [2H]OC(=O)COC([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C(c2ccccc2)c2ccc(Cl)cc2)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate?
The InChIKey is ZKLPARSLTMPFCP-IVYMMNDJSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/i10D2,11D2,12D2,13D2,14D2,15D2/hD.
What are the key properties of deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate?
deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate has a molecular weight of 401.97 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate is sourced from PubChem (CID 25213802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).