2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone

C14H20Cl2N2O2 — CID 143413573

IUPAC2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
SMILESC=C/C=C(\C=C(/CCl)OC)N1CCN(C(=O)CCl)CC1
InChIInChI=1S/C14H20Cl2N2O2/c1-3-4-12(9-13(10-15)20-2)17-5-7-18(8-6-17)14(19)11-16/h3-4,9H,1,5-8,10-11H2,2H3/b12-4+,13-9+
InChIKeyYNZCSJNWTKDCIU-VJWGLOJXSA-N
MW319.23 g/mol
LogP2.21
Rot. Bonds6

About 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone (PubChem CID 143413573) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
PubChem CID143413573
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
SMILESC=C/C=C(\C=C(/CCl)OC)N1CCN(C(=O)CCl)CC1
InChIInChI=1S/C14H20Cl2N2O2/c1-3-4-12(9-13(10-15)20-2)17-5-7-18(8-6-17)14(19)11-16/h3-4,9H,1,5-8,10-11H2,2H3/b12-4+,13-9+
InChIKeyYNZCSJNWTKDCIU-VJWGLOJXSA-N
XLogP2.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone (CID 143413573) is 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone is C=C/C=C(\C=C(/CCl)OC)N1CCN(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone?
The InChIKey is YNZCSJNWTKDCIU-VJWGLOJXSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2/c1-3-4-12(9-13(10-15)20-2)17-5-7-18(8-6-17)14(19)11-16/h3-4,9H,1,5-8,10-11H2,2H3/b12-4+,13-9+.
What are the key properties of 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone has a molecular weight of 319.23 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143413573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).