1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine

C13H20Cl2N2O — CID 142055483

IUPAC1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine
SMILESC=C/C=C(Cl)\C(Cl)=C/OCCCN1CCNCC1
InChIInChI=1S/C13H20Cl2N2O/c1-2-4-12(14)13(15)11-18-10-3-7-17-8-5-16-6-9-17/h2,4,11,16H,1,3,5-10H2/b12-4+,13-11+
InChIKeyIOKQGYPYKSWPSK-KNHDDLSASA-N
MW291.22 g/mol
LogP2.69
Rot. Bonds7

About 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine

1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine (PubChem CID 142055483) has the molecular formula C13H20Cl2N2O and a molecular weight of 291.22 g/mol. Its IUPAC name is 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine.

Molecular Properties

Compound Name1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine
PubChem CID142055483
Molecular FormulaC13H20Cl2N2O
Molecular Weight291.22 g/mol
Exact Mass290.10
IUPAC Name1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine
SMILESC=C/C=C(Cl)\C(Cl)=C/OCCCN1CCNCC1
InChIInChI=1S/C13H20Cl2N2O/c1-2-4-12(14)13(15)11-18-10-3-7-17-8-5-16-6-9-17/h2,4,11,16H,1,3,5-10H2/b12-4+,13-11+
InChIKeyIOKQGYPYKSWPSK-KNHDDLSASA-N
XLogP2.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[3-[(2E)-penta-2,4-dien-2-yl]oxypropyl]piperazine
CID 145119797
N'-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]ethane-1,2-diamine
CID 142055513
1-[3-[(2E)-penta-2,4-dien-2-yl]oxypropyl]piperazine
CID 145119798

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine?
The IUPAC name of 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine (CID 142055483) is 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine.
What is the SMILES notation for 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine?
The canonical SMILES for 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine is C=C/C=C(Cl)\C(Cl)=C/OCCCN1CCNCC1.
What is the InChIKey of 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine?
The InChIKey is IOKQGYPYKSWPSK-KNHDDLSASA-N. The full InChI is InChI=1S/C13H20Cl2N2O/c1-2-4-12(14)13(15)11-18-10-3-7-17-8-5-16-6-9-17/h2,4,11,16H,1,3,5-10H2/b12-4+,13-11+.
What are the key properties of 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine?
1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine has a molecular weight of 291.22 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1E,3E)-2,3-dichlorohexa-1,3,5-trienoxy]propyl]piperazine is sourced from PubChem (CID 142055483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).