1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine

C14H22Cl2N2O — CID 142099634

IUPAC1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine
SMILESC=C(/C=C(Cl)\C(OC)=C(\Cl)CC)N1CCN(C)CC1
InChIInChI=1S/C14H22Cl2N2O/c1-5-12(15)14(19-4)13(16)10-11(2)18-8-6-17(3)7-9-18/h10H,2,5-9H2,1,3-4H3/b13-10+,14-12-
InChIKeyHPKHJPQMOZKXOO-QDLALYNESA-N
MW305.25 g/mol
LogP3.38
Rot. Bonds5

About 1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine

1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine (PubChem CID 142099634) has the molecular formula C14H22Cl2N2O and a molecular weight of 305.25 g/mol. Its IUPAC name is 1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine
PubChem CID142099634
Molecular FormulaC14H22Cl2N2O
Molecular Weight305.25 g/mol
Exact Mass304.11
IUPAC Name1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine
SMILESC=C(/C=C(Cl)\C(OC)=C(\Cl)CC)N1CCN(C)CC1
InChIInChI=1S/C14H22Cl2N2O/c1-5-12(15)14(19-4)13(16)10-11(2)18-8-6-17(3)7-9-18/h10H,2,5-9H2,1,3-4H3/b13-10+,14-12-
InChIKeyHPKHJPQMOZKXOO-QDLALYNESA-N
XLogP3.38
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
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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Related Compounds

1-(5-Methoxycyclohepta-1,4,6-trien-1-yl)-4-methylpiperazine
CID 141952227
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,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine?
The IUPAC name of 1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine (CID 142099634) is 1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine is C=C(/C=C(Cl)\C(OC)=C(\Cl)CC)N1CCN(C)CC1.
What is the InChIKey of 1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine?
The InChIKey is HPKHJPQMOZKXOO-QDLALYNESA-N. The full InChI is InChI=1S/C14H22Cl2N2O/c1-5-12(15)14(19-4)13(16)10-11(2)18-8-6-17(3)7-9-18/h10H,2,5-9H2,1,3-4H3/b13-10+,14-12-.
What are the key properties of 1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine?
1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine has a molecular weight of 305.25 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-4,6-dichloro-5-methoxyocta-1,3,5-trien-2-yl]-4-methylpiperazine is sourced from PubChem (CID 142099634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).