2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone

C14H18Cl2N2O2 — CID 143061577

IUPAC2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone
SMILESCOC1=C(Cl)C=CCC(N2CCN(C(=O)CCl)CC2)=C1
InChIInChI=1S/C14H18Cl2N2O2/c1-20-13-9-11(3-2-4-12(13)16)17-5-7-18(8-6-17)14(19)10-15/h2,4,9H,3,5-8,10H2,1H3
InChIKeyKIMVDOFHOXZCPR-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.31
Rot. Bonds3

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

2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone (PubChem CID 143061577) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone
PubChem CID143061577
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone
SMILESCOC1=C(Cl)C=CCC(N2CCN(C(=O)CCl)CC2)=C1
InChIInChI=1S/C14H18Cl2N2O2/c1-20-13-9-11(3-2-4-12(13)16)17-5-7-18(8-6-17)14(19)10-15/h2,4,9H,3,5-8,10H2,1H3
InChIKeyKIMVDOFHOXZCPR-UHFFFAOYSA-N
XLogP2.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-Methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone
CID 142928985
2-Chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone
CID 143061474
2-Chloro-1-[4-(4-chloro-3-ethoxycyclohepta-1,3,5-trien-1-yl)-2-methylpiperazin-1-yl]ethanone
CID 143061700
4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde
CID 143061409

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone (CID 143061577) is 2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone is COC1=C(Cl)C=CCC(N2CCN(C(=O)CCl)CC2)=C1.
What is the InChIKey of 2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone?
The InChIKey is KIMVDOFHOXZCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-20-13-9-11(3-2-4-12(13)16)17-5-7-18(8-6-17)14(19)10-15/h2,4,9H,3,5-8,10H2,1H3.
What are the key properties of 2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone has a molecular weight of 317.22 g/mol, XLogP of 2.31, 3 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-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143061577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).