1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine

C13H20N2O — CID 123703462

IUPAC1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine
SMILESCOC1=CC=C(N2CCN(C)CC2)C=CC1
InChIInChI=1S/C13H20N2O/c1-14-8-10-15(11-9-14)12-4-3-5-13(16-2)7-6-12/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyOGQRDMABVJOOIC-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.61
Rot. Bonds2

About 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine

1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine (PubChem CID 123703462) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine
PubChem CID123703462
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine
SMILESCOC1=CC=C(N2CCN(C)CC2)C=CC1
InChIInChI=1S/C13H20N2O/c1-14-8-10-15(11-9-14)12-4-3-5-13(16-2)7-6-12/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyOGQRDMABVJOOIC-UHFFFAOYSA-N
XLogP1.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Methoxyhexa-2,4-dien-3-yl)-4-methylpiperazine
CID 123507334
1-(5-Methoxycyclohepta-1,4,6-trien-1-yl)-4-methylpiperazine
CID 141952227
1-(4-Methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 142202921
1-ethyl-4-[(2E,4E)-5-methoxyhepta-2,4-dien-2-yl]piperazine
CID 142877013
1-(5-Chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine
CID 143061904

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine?
The IUPAC name of 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine (CID 123703462) is 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine?
The canonical SMILES for 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine is COC1=CC=C(N2CCN(C)CC2)C=CC1.
What is the InChIKey of 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine?
The InChIKey is OGQRDMABVJOOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-14-8-10-15(11-9-14)12-4-3-5-13(16-2)7-6-12/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine?
1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine has a molecular weight of 220.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine is sourced from PubChem (CID 123703462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).