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

C18H34N6O — CID 91761492

IUPAC3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCN1CCC(CN(C)Cc2nnc(C3CC(N)C3)n2C)CC1
InChIInChI=1S/C18H34N6O/c1-22(12-14-4-6-24(7-5-14)8-9-25-3)13-17-20-21-18(23(17)2)15-10-16(19)11-15/h14-16H,4-13,19H2,1-3H3
InChIKeyZSDVXKLXRFZXMA-UHFFFAOYSA-N
MW350.51 g/mol
LogP0.81
Rot. Bonds8

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

3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91761492) has the molecular formula C18H34N6O and a molecular weight of 350.51 g/mol. Its IUPAC name is 3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91761492
Molecular FormulaC18H34N6O
Molecular Weight350.51 g/mol
Exact Mass350.28
IUPAC Name3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCN1CCC(CN(C)Cc2nnc(C3CC(N)C3)n2C)CC1
InChIInChI=1S/C18H34N6O/c1-22(12-14-4-6-24(7-5-14)8-9-25-3)13-17-20-21-18(23(17)2)15-10-16(19)11-15/h14-16H,4-13,19H2,1-3H3
InChIKeyZSDVXKLXRFZXMA-UHFFFAOYSA-N
XLogP0.81
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91761492) is 3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCCN1CCC(CN(C)Cc2nnc(C3CC(N)C3)n2C)CC1.
What is the InChIKey of 3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is ZSDVXKLXRFZXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O/c1-22(12-14-4-6-24(7-5-14)8-9-25-3)13-17-20-21-18(23(17)2)15-10-16(19)11-15/h14-16H,4-13,19H2,1-3H3.
What are the key properties of 3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 350.51 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91761492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).