1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine

C16H27N3O — CID 173087015

IUPAC1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine
SMILESCOC1=CC(N2CCC(N3CCN(C)CC3)C2)=CCC1
InChIInChI=1S/C16H27N3O/c1-17-8-10-18(11-9-17)15-6-7-19(13-15)14-4-3-5-16(12-14)20-2/h4,12,15H,3,5-11,13H2,1-2H3
InChIKeyCZOLFONLANCIDY-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.52
Rot. Bonds3

About 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine

1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine (PubChem CID 173087015) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine
PubChem CID173087015
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine
SMILESCOC1=CC(N2CCC(N3CCN(C)CC3)C2)=CCC1
InChIInChI=1S/C16H27N3O/c1-17-8-10-18(11-9-17)15-6-7-19(13-15)14-4-3-5-16(12-14)20-2/h4,12,15H,3,5-11,13H2,1-2H3
InChIKeyCZOLFONLANCIDY-UHFFFAOYSA-N
XLogP1.52
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine (CID 173087015) is 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine is COC1=CC(N2CCC(N3CCN(C)CC3)C2)=CCC1.
What is the InChIKey of 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine?
The InChIKey is CZOLFONLANCIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-17-8-10-18(11-9-17)15-6-7-19(13-15)14-4-3-5-16(12-14)20-2/h4,12,15H,3,5-11,13H2,1-2H3.
What are the key properties of 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine?
1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine has a molecular weight of 277.41 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methoxycyclohexa-1,5-dien-1-yl)pyrrolidin-3-yl]-4-methylpiperazine is sourced from PubChem (CID 173087015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).