2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride

C21H27Cl3N2O3 — CID 171394513

IUPAC2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride
SMILESCl.Cl.[2H]C([2H])(OCC(=O)O)C([2H])([2H])N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O3.2ClH/c22-19-8-4-7-18(15-19)21(17-5-2-1-3-6-17)24-11-9-23(10-12-24)13-14-27-16-20(25)26;;/h1-8,15,21H,9-14,16H2,(H,25,26);2*1H/i13D2,14D2;;
InChIKeyOVUHROFMSYNGJS-URSAUJDJSA-N
MW465.84 g/mol
LogP3.99
Rot. Bonds8

About 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride

2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride (PubChem CID 171394513) has the molecular formula C21H27Cl3N2O3 and a molecular weight of 465.84 g/mol. Its IUPAC name is 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride
PubChem CID171394513
Molecular FormulaC21H27Cl3N2O3
Molecular Weight465.84 g/mol
Exact Mass464.13
IUPAC Name2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride
SMILESCl.Cl.[2H]C([2H])(OCC(=O)O)C([2H])([2H])N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O3.2ClH/c22-19-8-4-7-18(15-19)21(17-5-2-1-3-6-17)24-11-9-23(10-12-24)13-14-27-16-20(25)26;;/h1-8,15,21H,9-14,16H2,(H,25,26);2*1H/i13D2,14D2;;
InChIKeyOVUHROFMSYNGJS-URSAUJDJSA-N
XLogP3.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride with MolForge

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Related Compounds

2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 76968869
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
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
1-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]propan-2-one
CID 58692302
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
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
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
chloro 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 176914942
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid
CID 90898771

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride?
The IUPAC name of 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride (CID 171394513) is 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride?
The canonical SMILES for 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride is Cl.Cl.[2H]C([2H])(OCC(=O)O)C([2H])([2H])N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride?
The InChIKey is OVUHROFMSYNGJS-URSAUJDJSA-N. The full InChI is InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-4-7-18(15-19)21(17-5-2-1-3-6-17)24-11-9-23(10-12-24)13-14-27-16-20(25)26;;/h1-8,15,21H,9-14,16H2,(H,25,26);2*1H/i13D2,14D2;;.
What are the key properties of 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride?
2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride has a molecular weight of 465.84 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride is sourced from PubChem (CID 171394513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).