3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C15H28N6O — CID 91764241

IUPAC3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(CN2CCN(C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C15H28N6O/c1-19-3-5-20(6-4-19)11-14-17-18-15(12-9-13(16)10-12)21(14)7-8-22-2/h12-13H,3-11,16H2,1-2H3
InChIKeyVMCFIZDXTRCADP-UHFFFAOYSA-N
MW308.43 g/mol
LogP-0.12
Rot. Bonds6

About 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91764241) has the molecular formula C15H28N6O and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91764241
Molecular FormulaC15H28N6O
Molecular Weight308.43 g/mol
Exact Mass308.23
IUPAC Name3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(CN2CCN(C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C15H28N6O/c1-19-3-5-20(6-4-19)11-14-17-18-15(12-9-13(16)10-12)21(14)7-8-22-2/h12-13H,3-11,16H2,1-2H3
InChIKeyVMCFIZDXTRCADP-UHFFFAOYSA-N
XLogP-0.12
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91764241) is 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCCn1c(CN2CCN(C)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is VMCFIZDXTRCADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O/c1-19-3-5-20(6-4-19)11-14-17-18-15(12-9-13(16)10-12)21(14)7-8-22-2/h12-13H,3-11,16H2,1-2H3.
What are the key properties of 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 308.43 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91764241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).