1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine

C18H21ClN2 — CID 46198782

IUPAC1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine
SMILES[2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C([2H])(c2ccccc2)c2ccc(Cl)cc2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/i1D3,11D2,12D2,13D2,14D2,18D
InChIKeyWFNAKBGANONZEQ-VWTNRLEDSA-N
MW312.91 g/mol
LogP3.68
Rot. Bonds4

About 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine

1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine (PubChem CID 46198782) has the molecular formula C18H21ClN2 and a molecular weight of 312.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine
PubChem CID46198782
Molecular FormulaC18H21ClN2
Molecular Weight312.91 g/mol
Exact Mass312.21
IUPAC Name1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine
SMILES[2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C([2H])(c2ccccc2)c2ccc(Cl)cc2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/i1D3,11D2,12D2,13D2,14D2,18D
InChIKeyWFNAKBGANONZEQ-VWTNRLEDSA-N
XLogP3.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine with MolForge

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Related Compounds

1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine
CID 46780996
1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine
CID 46198438
1-benzhydryl-4-chlorobenzene
CID 13050205
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-chloro-4-(2-methyl-1-phenylpropyl)benzene
CID 22890486
2-[(R)-(4-chlorophenyl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
CID 2576635
1-[(R)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642290
1-[(S)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642289
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine?
The IUPAC name of 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine (CID 46198782) is 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine is [2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C([2H])(c2ccccc2)c2ccc(Cl)cc2)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine?
The InChIKey is WFNAKBGANONZEQ-VWTNRLEDSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/i1D3,11D2,12D2,13D2,14D2,18D.
What are the key properties of 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine?
1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine has a molecular weight of 312.91 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine is sourced from PubChem (CID 46198782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).