1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine

C13H19ClN2O — CID 163942768

IUPAC1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine
SMILESCOCC1=C(Cl)CC=CC(N2CCNCC2)=C1
InChIInChI=1S/C13H19ClN2O/c1-17-10-11-9-12(3-2-4-13(11)14)16-7-5-15-6-8-16/h2-3,9,15H,4-8,10H2,1H3
InChIKeyRSLJMNYVDRMVGQ-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.87
Rot. Bonds3

About 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine

1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine (PubChem CID 163942768) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine
PubChem CID163942768
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine
SMILESCOCC1=C(Cl)CC=CC(N2CCNCC2)=C1
InChIInChI=1S/C13H19ClN2O/c1-17-10-11-9-12(3-2-4-13(11)14)16-7-5-15-6-8-16/h2-3,9,15H,4-8,10H2,1H3
InChIKeyRSLJMNYVDRMVGQ-UHFFFAOYSA-N
XLogP1.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine
CID 129046160
1-(5-Methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 143024295
1-(4-Chloro-2-methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 143061464
1-[(2E,4Z)-6-methoxy-4-(methoxymethyl)-5-methylhexa-2,4-dien-2-yl]-3-methylpiperazine
CID 145539835

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine?
The IUPAC name of 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine (CID 163942768) is 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine.
What is the SMILES notation for 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine?
The canonical SMILES for 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine is COCC1=C(Cl)CC=CC(N2CCNCC2)=C1.
What is the InChIKey of 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine?
The InChIKey is RSLJMNYVDRMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-17-10-11-9-12(3-2-4-13(11)14)16-7-5-15-6-8-16/h2-3,9,15H,4-8,10H2,1H3.
What are the key properties of 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine?
1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine has a molecular weight of 254.76 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]piperazine is sourced from PubChem (CID 163942768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).