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

C17H31N5O — CID 91783888

IUPAC3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCCC1CCN(Cc2nnc(C3CC(N)C3)n2C)CC1
InChIInChI=1S/C17H31N5O/c1-21-16(19-20-17(21)14-10-15(18)11-14)12-22-7-5-13(6-8-22)4-3-9-23-2/h13-15H,3-12,18H2,1-2H3
InChIKeySGZNYSNRXTUBLN-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.66
Rot. Bonds7

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

3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91783888) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91783888
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCCC1CCN(Cc2nnc(C3CC(N)C3)n2C)CC1
InChIInChI=1S/C17H31N5O/c1-21-16(19-20-17(21)14-10-15(18)11-14)12-22-7-5-13(6-8-22)4-3-9-23-2/h13-15H,3-12,18H2,1-2H3
InChIKeySGZNYSNRXTUBLN-UHFFFAOYSA-N
XLogP1.66
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91783888) is 3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCCCC1CCN(Cc2nnc(C3CC(N)C3)n2C)CC1.
What is the InChIKey of 3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is SGZNYSNRXTUBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-21-16(19-20-17(21)14-10-15(18)11-14)12-22-7-5-13(6-8-22)4-3-9-23-2/h13-15H,3-12,18H2,1-2H3.
What are the key properties of 3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 321.47 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91783888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).