1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine

C16H26N2 — CID 142075303

IUPAC1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine
SMILESCC1=CCC=C(N2CCN(C)C(C(C)C)C2)C=C1
InChIInChI=1S/C16H26N2/c1-13(2)16-12-18(11-10-17(16)4)15-7-5-6-14(3)8-9-15/h6-9,13,16H,5,10-12H2,1-4H3
InChIKeyUZVMTOBRXIINSF-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.05
Rot. Bonds2

About 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine

1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine (PubChem CID 142075303) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine
PubChem CID142075303
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine
SMILESCC1=CCC=C(N2CCN(C)C(C(C)C)C2)C=C1
InChIInChI=1S/C16H26N2/c1-13(2)16-12-18(11-10-17(16)4)15-7-5-6-14(3)8-9-15/h6-9,13,16H,5,10-12H2,1-4H3
InChIKeyUZVMTOBRXIINSF-UHFFFAOYSA-N
XLogP3.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine?
The IUPAC name of 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine (CID 142075303) is 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine.
What is the SMILES notation for 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine?
The canonical SMILES for 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine is CC1=CCC=C(N2CCN(C)C(C(C)C)C2)C=C1.
What is the InChIKey of 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine?
The InChIKey is UZVMTOBRXIINSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13(2)16-12-18(11-10-17(16)4)15-7-5-6-14(3)8-9-15/h6-9,13,16H,5,10-12H2,1-4H3.
What are the key properties of 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine?
1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine has a molecular weight of 246.40 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine is sourced from PubChem (CID 142075303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).