1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine

C24H25ClN2 — CID 169439568

IUPAC1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C24H25ClN2/c25-23-13-11-22(12-14-23)24(21-9-5-2-6-10-21)27-17-15-26(16-18-27)19-20-7-3-1-4-8-20/h1-14,24H,15-19H2/i1D,3D,4D,7D,8D,19D2
InChIKeyNHJCUVGUUBMWHU-IDDBNXEASA-N
MW383.97 g/mol
LogP5.25
Rot. Bonds5

About 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine

1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine (PubChem CID 169439568) has the molecular formula C24H25ClN2 and a molecular weight of 383.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine
PubChem CID169439568
Molecular FormulaC24H25ClN2
Molecular Weight383.97 g/mol
Exact Mass383.21
IUPAC Name1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C24H25ClN2/c25-23-13-11-22(12-14-23)24(21-9-5-2-6-10-21)27-17-15-26(16-18-27)19-20-7-3-1-4-8-20/h1-14,24H,15-19H2/i1D,3D,4D,7D,8D,19D2
InChIKeyNHJCUVGUUBMWHU-IDDBNXEASA-N
XLogP5.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.97
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
(E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 66918222
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
2-[4-[(S)-[4-(4-chlorophenyl)phenyl]-phenylmethyl]piperazin-1-yl]ethanol
CID 10250805
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 76956506
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine?
The IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine (CID 169439568) is 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine is [2H]c1c([2H])c([2H])c(C([2H])([2H])N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c([2H])c1[2H].
What is the InChIKey of 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine?
The InChIKey is NHJCUVGUUBMWHU-IDDBNXEASA-N. The full InChI is InChI=1S/C24H25ClN2/c25-23-13-11-22(12-14-23)24(21-9-5-2-6-10-21)27-17-15-26(16-18-27)19-20-7-3-1-4-8-20/h1-14,24H,15-19H2/i1D,3D,4D,7D,8D,19D2.
What are the key properties of 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine?
1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine has a molecular weight of 383.97 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine is sourced from PubChem (CID 169439568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).