1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride

C13H20Cl3N3 — CID 171273130

IUPAC1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cccnc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18ClN3.2ClH/c1-2-4-12(17-9-7-15-8-10-17)11-5-3-6-16-13(11)14;;/h2-3,5-6,12,15H,1,4,7-10H2;2*1H/t12-;;/m0../s1
InChIKeyNZWQQPCAFANEIV-LTCKWSDVSA-N
MW324.68 g/mol
LogP3.10
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171273130) has the molecular formula C13H20Cl3N3 and a molecular weight of 324.68 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171273130
Molecular FormulaC13H20Cl3N3
Molecular Weight324.68 g/mol
Exact Mass323.07
IUPAC Name1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cccnc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18ClN3.2ClH/c1-2-4-12(17-9-7-15-8-10-17)11-5-3-6-16-13(11)14;;/h2-3,5-6,12,15H,1,4,7-10H2;2*1H/t12-;;/m0../s1
InChIKeyNZWQQPCAFANEIV-LTCKWSDVSA-N
XLogP3.10
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(2-chloro-3-pyridinyl)pent-4-enyl]piperazine;dihydrochloride
CID 171285782
1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine
CID 171276374
1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273123
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine
CID 171273149
1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277288
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302356
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171290078
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride (CID 171273130) is 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1cccnc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is NZWQQPCAFANEIV-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H18ClN3.2ClH/c1-2-4-12(17-9-7-15-8-10-17)11-5-3-6-16-13(11)14;;/h2-3,5-6,12,15H,1,4,7-10H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 324.68 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171273130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).