2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone

C16H22Cl2N2O2 — CID 143061700

IUPAC2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone
SMILESCCOC1=C(Cl)C=CCC(N2CCN(C(=O)CCl)C(C)C2)=C1
InChIInChI=1S/C16H22Cl2N2O2/c1-3-22-15-9-13(5-4-6-14(15)18)19-7-8-20(12(2)11-19)16(21)10-17/h4,6,9,12H,3,5,7-8,10-11H2,1-2H3
InChIKeyYGKNJNWEHVKESJ-UHFFFAOYSA-N
MW345.27 g/mol
LogP3.09
Rot. Bonds4

About 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone

2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 143061700) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone
PubChem CID143061700
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Name2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone
SMILESCCOC1=C(Cl)C=CCC(N2CCN(C(=O)CCl)C(C)C2)=C1
InChIInChI=1S/C16H22Cl2N2O2/c1-3-22-15-9-13(5-4-6-14(15)18)19-7-8-20(12(2)11-19)16(21)10-17/h4,6,9,12H,3,5,7-8,10-11H2,1-2H3
InChIKeyYGKNJNWEHVKESJ-UHFFFAOYSA-N
XLogP3.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone (CID 143061700) is 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone is CCOC1=C(Cl)C=CCC(N2CCN(C(=O)CCl)C(C)C2)=C1.
What is the InChIKey of 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is YGKNJNWEHVKESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-3-22-15-9-13(5-4-6-14(15)18)19-7-8-20(12(2)11-19)16(21)10-17/h4,6,9,12H,3,5,7-8,10-11H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone?
2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 345.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 143061700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).