1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine

C17H19ClN2 — CID 46780996

IUPAC1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(c2ccccc2)c2ccc(Cl)cc2)C1([2H])[2H]
InChIInChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/i10D2,11D2,12D2,13D2
InChIKeyUZKBSZSTDQSMDR-BGKXKQMNSA-N
MW294.85 g/mol
LogP3.33
Rot. Bonds3

About 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine

1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine (PubChem CID 46780996) has the molecular formula C17H19ClN2 and a molecular weight of 294.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine
PubChem CID46780996
Molecular FormulaC17H19ClN2
Molecular Weight294.85 g/mol
Exact Mass294.17
IUPAC Name1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(c2ccccc2)c2ccc(Cl)cc2)C1([2H])[2H]
InChIInChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/i10D2,11D2,12D2,13D2
InChIKeyUZKBSZSTDQSMDR-BGKXKQMNSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
CID 160506934
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
2-[(R)-(4-chlorophenyl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
CID 2576635
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
1-[(4-benzylphenyl)-(4-chlorophenyl)methyl]piperazine
CID 4738631
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
1-benzhydryl-3-[(4-chlorophenyl)methylidene]azetidine
CID 143257484
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
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407
1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine
CID 46198782

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine?
The IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine (CID 46780996) is 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine is [2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(c2ccccc2)c2ccc(Cl)cc2)C1([2H])[2H].
What is the InChIKey of 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine?
The InChIKey is UZKBSZSTDQSMDR-BGKXKQMNSA-N. The full InChI is InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/i10D2,11D2,12D2,13D2.
What are the key properties of 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine?
1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine has a molecular weight of 294.85 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine is sourced from PubChem (CID 46780996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).