1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine

C14H22Cl2N2O — CID 143061858

IUPAC1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine
SMILESC=C(/C=C(\C/C(Cl)=C\CCl)N1CCNC(C)C1)OC
InChIInChI=1S/C14H22Cl2N2O/c1-11-10-18(7-6-17-11)14(8-12(2)19-3)9-13(16)4-5-15/h4,8,11,17H,2,5-7,9-10H2,1,3H3/b13-4+,14-8+
InChIKeyDIKWLCUFDJIDLN-SAFNFTSSSA-N
MW305.25 g/mol
LogP3.08
Rot. Bonds6

About 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine

1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine (PubChem CID 143061858) has the molecular formula C14H22Cl2N2O and a molecular weight of 305.25 g/mol. Its IUPAC name is 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine
PubChem CID143061858
Molecular FormulaC14H22Cl2N2O
Molecular Weight305.25 g/mol
Exact Mass304.11
IUPAC Name1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine
SMILESC=C(/C=C(\C/C(Cl)=C\CCl)N1CCNC(C)C1)OC
InChIInChI=1S/C14H22Cl2N2O/c1-11-10-18(7-6-17-11)14(8-12(2)19-3)9-13(16)4-5-15/h4,8,11,17H,2,5-7,9-10H2,1,3H3/b13-4+,14-8+
InChIKeyDIKWLCUFDJIDLN-SAFNFTSSSA-N
XLogP3.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine
CID 134334193
1-(4-Chloro-2-methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 143061464

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine?
The IUPAC name of 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine (CID 143061858) is 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine?
The canonical SMILES for 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine is C=C(/C=C(\C/C(Cl)=C\CCl)N1CCNC(C)C1)OC.
What is the InChIKey of 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine?
The InChIKey is DIKWLCUFDJIDLN-SAFNFTSSSA-N. The full InChI is InChI=1S/C14H22Cl2N2O/c1-11-10-18(7-6-17-11)14(8-12(2)19-3)9-13(16)4-5-15/h4,8,11,17H,2,5-7,9-10H2,1,3H3/b13-4+,14-8+.
What are the key properties of 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine?
1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine has a molecular weight of 305.25 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,6E)-6,8-dichloro-2-methoxyocta-1,3,6-trien-4-yl]-3-methylpiperazine is sourced from PubChem (CID 143061858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).