1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine

C17H28N2O — CID 171071117

IUPAC1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine
SMILESCC1=CC=C(OCCCCN2CCN(C)CC2)C=CC1
InChIInChI=1S/C17H28N2O/c1-16-6-5-7-17(9-8-16)20-15-4-3-10-19-13-11-18(2)12-14-19/h5,7-9H,3-4,6,10-15H2,1-2H3
InChIKeyZQTHMXXGUZNAAE-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.82
Rot. Bonds6

About 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine

1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine (PubChem CID 171071117) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine
PubChem CID171071117
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine
SMILESCC1=CC=C(OCCCCN2CCN(C)CC2)C=CC1
InChIInChI=1S/C17H28N2O/c1-16-6-5-7-17(9-8-16)20-15-4-3-10-19-13-11-18(2)12-14-19/h5,7-9H,3-4,6,10-15H2,1-2H3
InChIKeyZQTHMXXGUZNAAE-UHFFFAOYSA-N
XLogP2.82
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2Z,4Z,6Z)-6-ethyl-2-fluoroocta-2,4,6-trien-3-yl]oxyethyl]-4-methylpiperazine
CID 142259030
1-butyl-4-[4-[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxybutyl]piperazine
CID 177958412
1-[(2E,4Z,6E)-6-ethoxy-5-propylocta-2,4,6-trienyl]-4-methylpiperazine
CID 142152733
1-methyl-4-[4-[(6Z)-6-methylocta-1,4,6-trien-2-yl]oxybutyl]piperazine
CID 143655663
1-methyl-4-[3-[(3E,6Z)-6-methylocta-1,3,6-trien-3-yl]oxypropyl]piperazine
CID 143655676
ethane;1-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-4-methylpiperazine
CID 143999016
4-[4-[(1E,2E)-1-cyclohexa-2,4-dien-1-ylidene-3-methylpenta-2,4-dien-2-yl]oxybutyl]morpholine
CID 153404535
1-Butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene
CID 156867763

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine?
The IUPAC name of 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine (CID 171071117) is 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine is CC1=CC=C(OCCCCN2CCN(C)CC2)C=CC1.
What is the InChIKey of 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine?
The InChIKey is ZQTHMXXGUZNAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-16-6-5-7-17(9-8-16)20-15-4-3-10-19-13-11-18(2)12-14-19/h5,7-9H,3-4,6,10-15H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine?
1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine has a molecular weight of 276.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine is sourced from PubChem (CID 171071117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).