1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine

C18H21ClN2 — CID 46198438

IUPAC1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine
SMILES[2H]c1c([2H])c(C(c2ccccc2)N2CCN(C([2H])([2H])[2H])CC2)c([2H])c([2H])c1Cl
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/i1D3,7D,8D,9D,10D
InChIKeyWFNAKBGANONZEQ-DUGSDIORSA-N
MW307.88 g/mol
LogP3.68
Rot. Bonds4

About 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine

1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine (PubChem CID 46198438) has the molecular formula C18H21ClN2 and a molecular weight of 307.88 g/mol. Its IUPAC name is 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine.

Molecular Properties

Compound Name1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine
PubChem CID46198438
Molecular FormulaC18H21ClN2
Molecular Weight307.88 g/mol
Exact Mass307.18
IUPAC Name1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine
SMILES[2H]c1c([2H])c(C(c2ccccc2)N2CCN(C([2H])([2H])[2H])CC2)c([2H])c([2H])c1Cl
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/i1D3,7D,8D,9D,10D
InChIKeyWFNAKBGANONZEQ-DUGSDIORSA-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 ≤ 500307.88
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzhydryl-4-methylpiperazine
CID 6726
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
1-[bis(4-chlorophenyl)methyl]-4-methylpiperazine;dihydrochloride
CID 3065514
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine
CID 169439568
1-(4-benzhydrylpiperazin-1-yl)ethanamine
CID 68974612
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
1-(3-chlorophenyl)sulfonyl-4-[(S)-(4-methylphenyl)-phenylmethyl]piperazine
CID 92770848
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine?
The IUPAC name of 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine (CID 46198438) is 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine.
What is the SMILES notation for 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine?
The canonical SMILES for 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine is [2H]c1c([2H])c(C(c2ccccc2)N2CCN(C([2H])([2H])[2H])CC2)c([2H])c([2H])c1Cl.
What is the InChIKey of 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine?
The InChIKey is WFNAKBGANONZEQ-DUGSDIORSA-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/i1D3,7D,8D,9D,10D.
What are the key properties of 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine?
1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine has a molecular weight of 307.88 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-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine is sourced from PubChem (CID 46198438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).