1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride

C15H21Cl5N2 — CID 171282702

IUPAC1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1cc(Cl)c(Cl)c([C@H](CC2CC2)N2CCNCC2)c1
InChIInChI=1S/C15H19Cl3N2.2ClH/c16-11-8-12(15(18)13(17)9-11)14(7-10-1-2-10)20-5-3-19-4-6-20;;/h8-10,14,19H,1-7H2;2*1H/t14-;;/m0../s1
InChIKeyOOSVNEBLNOJWID-UTLKBRERSA-N
MW406.61 g/mol
LogP5.24
Rot. Bonds4

About 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171282702) has the molecular formula C15H21Cl5N2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171282702
Molecular FormulaC15H21Cl5N2
Molecular Weight406.61 g/mol
Exact Mass404.01
IUPAC Name1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1cc(Cl)c(Cl)c([C@H](CC2CC2)N2CCNCC2)c1
InChIInChI=1S/C15H19Cl3N2.2ClH/c16-11-8-12(15(18)13(17)9-11)14(7-10-1-2-10)20-5-3-19-4-6-20;;/h8-10,14,19H,1-7H2;2*1H/t14-;;/m0../s1
InChIKeyOOSVNEBLNOJWID-UTLKBRERSA-N
XLogP5.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171295322
1-[(1S)-2-cyclopropyl-1-(2,4-dichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281867
1-[(1R)-2-fluoro-1-(2,3,5-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182779
1-[(1R)-2-cyclopropyl-1-(2,4-dichlorophenyl)ethyl]piperazine
CID 171294486
(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride
CID 171189293
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2-cyclopropylethyl]piperazine
CID 171169090
4-chloro-2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]aniline
CID 171295504
1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine
CID 171310469
1-[(1R)-1-(2,3,5-trichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171308316
1-[(1S)-1-(2,3,5-trichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309614
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
CID 171297826
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171168859

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride (CID 171282702) is 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.Clc1cc(Cl)c(Cl)c([C@H](CC2CC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is OOSVNEBLNOJWID-UTLKBRERSA-N. The full InChI is InChI=1S/C15H19Cl3N2.2ClH/c16-11-8-12(15(18)13(17)9-11)14(7-10-1-2-10)20-5-3-19-4-6-20;;/h8-10,14,19H,1-7H2;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 406.61 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).