1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene

C20H38N2O — CID 156867763

IUPAC1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene
SMILESCC.CCCCN1CCN(C)CC1.COC1=CC=CC(C)C=C1
InChIInChI=1S/C9H20N2.C9H12O.C2H6/c1-3-4-5-11-8-6-10(2)7-9-11;1-8-4-3-5-9(10-2)7-6-8;1-2/h3-9H2,1-2H3;3-8H,1-2H3;1-2H3
InChIKeyHJIJGAHVOZIEJN-UHFFFAOYSA-N
MW322.54 g/mol
LogP4.34
Rot. Bonds4

About 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene

1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene (PubChem CID 156867763) has the molecular formula C20H38N2O and a molecular weight of 322.54 g/mol. Its IUPAC name is 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene
PubChem CID156867763
Molecular FormulaC20H38N2O
Molecular Weight322.54 g/mol
Exact Mass322.30
IUPAC Name1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene
SMILESCC.CCCCN1CCN(C)CC1.COC1=CC=CC(C)C=C1
InChIInChI=1S/C9H20N2.C9H12O.C2H6/c1-3-4-5-11-8-6-10(2)7-9-11;1-8-4-3-5-9(10-2)7-6-8;1-2/h3-9H2,1-2H3;3-8H,1-2H3;1-2H3
InChIKeyHJIJGAHVOZIEJN-UHFFFAOYSA-N
XLogP4.34
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3Z,5E)-5-methoxy-2-methylocta-3,5,7-trienyl]piperazine
CID 142202958
But-1-ene;1-(3-methoxycyclohexa-2,4-dien-1-yl)-4-propylpiperazine
CID 142256401
ethane;1-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-4-methylpiperazine
CID 143999016
1-[(2Z,4E)-4-methoxyhepta-2,4-dienyl]-4-methylpiperazine
CID 155301882
Carbanide;1-[(3-methoxy-4-methylbenzene-2-id-1-yl)methyl]-4-prop-2-enylpiperazine;uranium(2+)
CID 163783016
1-Methyl-4-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxybutyl]piperazine
CID 171071117
1-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-4-methylpiperazine
CID 143999017

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene?
The IUPAC name of 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene (CID 156867763) is 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene is CC.CCCCN1CCN(C)CC1.COC1=CC=CC(C)C=C1.
What is the InChIKey of 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene?
The InChIKey is HJIJGAHVOZIEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.C9H12O.C2H6/c1-3-4-5-11-8-6-10(2)7-9-11;1-8-4-3-5-9(10-2)7-6-8;1-2/h3-9H2,1-2H3;3-8H,1-2H3;1-2H3.
What are the key properties of 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene?
1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene has a molecular weight of 322.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 156867763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).