1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine

C14H23ClN2O — CID 166647270

IUPAC1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine
SMILESC=C/C(=C(OC)\C(Cl)=C/CCC)N1CCNCC1
InChIInChI=1S/C14H23ClN2O/c1-4-6-7-12(15)14(18-3)13(5-2)17-10-8-16-9-11-17/h5,7,16H,2,4,6,8-11H2,1,3H3/b12-7+,14-13-
InChIKeyQRSDQGCXGCDNCZ-QSYVVUFSSA-N
MW270.80 g/mol
LogP2.86
Rot. Bonds6

About 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine

1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine (PubChem CID 166647270) has the molecular formula C14H23ClN2O and a molecular weight of 270.80 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine.

Molecular Properties

Compound Name1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine
PubChem CID166647270
Molecular FormulaC14H23ClN2O
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC Name1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine
SMILESC=C/C(=C(OC)\C(Cl)=C/CCC)N1CCNCC1
InChIInChI=1S/C14H23ClN2O/c1-4-6-7-12(15)14(18-3)13(5-2)17-10-8-16-9-11-17/h5,7,16H,2,4,6,8-11H2,1,3H3/b12-7+,14-13-
InChIKeyQRSDQGCXGCDNCZ-QSYVVUFSSA-N
XLogP2.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine?
The IUPAC name of 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine (CID 166647270) is 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine.
What is the SMILES notation for 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine?
The canonical SMILES for 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine is C=C/C(=C(OC)\C(Cl)=C/CCC)N1CCNCC1.
What is the InChIKey of 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine?
The InChIKey is QRSDQGCXGCDNCZ-QSYVVUFSSA-N. The full InChI is InChI=1S/C14H23ClN2O/c1-4-6-7-12(15)14(18-3)13(5-2)17-10-8-16-9-11-17/h5,7,16H,2,4,6,8-11H2,1,3H3/b12-7+,14-13-.
What are the key properties of 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine?
1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine has a molecular weight of 270.80 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine is sourced from PubChem (CID 166647270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).