[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate

C13H20N2O2 — CID 142506287

IUPAC[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1C=CC(N2CCN(C)CC2)=CC1
InChIInChI=1S/C13H20N2O2/c1-11(16)17-13-5-3-12(4-6-13)15-9-7-14(2)8-10-15/h3-5,13H,6-10H2,1-2H3
InChIKeyDLNVCIFDVFAQPN-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.01
Rot. Bonds2

About [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate

[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate (PubChem CID 142506287) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate
PubChem CID142506287
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1C=CC(N2CCN(C)CC2)=CC1
InChIInChI=1S/C13H20N2O2/c1-11(16)17-13-5-3-12(4-6-13)15-9-7-14(2)8-10-15/h3-5,13H,6-10H2,1-2H3
InChIKeyDLNVCIFDVFAQPN-UHFFFAOYSA-N
XLogP1.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Methoxycyclohexa-1,5-dien-1-yl)-4-methylpiperazine
CID 123521469

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate (CID 142506287) is [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate is CC(=O)OC1C=CC(N2CCN(C)CC2)=CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is DLNVCIFDVFAQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-11(16)17-13-5-3-12(4-6-13)15-9-7-14(2)8-10-15/h3-5,13H,6-10H2,1-2H3.
What are the key properties of [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate?
[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 236.31 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 142506287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).