1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine

C11H17ClN2O — CID 67104061

IUPAC1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine
SMILESCOC1=CC(N2CCNCC2)CC=C1Cl
InChIInChI=1S/C11H17ClN2O/c1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14/h3,8-9,13H,2,4-7H2,1H3
InChIKeyITKMCZFSHKXKIL-UHFFFAOYSA-N
MW228.72 g/mol
LogP1.32
Rot. Bonds2

About 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine

1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine (PubChem CID 67104061) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine
PubChem CID67104061
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine
SMILESCOC1=CC(N2CCNCC2)CC=C1Cl
InChIInChI=1S/C11H17ClN2O/c1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14/h3,8-9,13H,2,4-7H2,1H3
InChIKeyITKMCZFSHKXKIL-UHFFFAOYSA-N
XLogP1.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine?
The IUPAC name of 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine (CID 67104061) is 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine.
What is the SMILES notation for 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine?
The canonical SMILES for 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine is COC1=CC(N2CCNCC2)CC=C1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine?
The InChIKey is ITKMCZFSHKXKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14/h3,8-9,13H,2,4-7H2,1H3.
What are the key properties of 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine?
1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine has a molecular weight of 228.72 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxycyclohexa-2,4-dien-1-yl)piperazine is sourced from PubChem (CID 67104061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).