2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one

C17H31N5O — CID 154285722

IUPAC2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one
SMILESCCCCCCC(C)(N)C(=O)N1CCC(Cn2cncn2)CC1
InChIInChI=1S/C17H31N5O/c1-3-4-5-6-9-17(2,18)16(23)21-10-7-15(8-11-21)12-22-14-19-13-20-22/h13-15H,3-12,18H2,1-2H3
InChIKeyLMLBVJFLJACPPD-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.20
Rot. Bonds8

About 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one

2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one (PubChem CID 154285722) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one.

Molecular Properties

Compound Name2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one
PubChem CID154285722
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one
SMILESCCCCCCC(C)(N)C(=O)N1CCC(Cn2cncn2)CC1
InChIInChI=1S/C17H31N5O/c1-3-4-5-6-9-17(2,18)16(23)21-10-7-15(8-11-21)12-22-14-19-13-20-22/h13-15H,3-12,18H2,1-2H3
InChIKeyLMLBVJFLJACPPD-UHFFFAOYSA-N
XLogP2.20
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one?
The IUPAC name of 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one (CID 154285722) is 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one.
What is the SMILES notation for 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one?
The canonical SMILES for 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one is CCCCCCC(C)(N)C(=O)N1CCC(Cn2cncn2)CC1.
What is the InChIKey of 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one?
The InChIKey is LMLBVJFLJACPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-3-4-5-6-9-17(2,18)16(23)21-10-7-15(8-11-21)12-22-14-19-13-20-22/h13-15H,3-12,18H2,1-2H3.
What are the key properties of 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one?
2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one has a molecular weight of 321.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]octan-1-one is sourced from PubChem (CID 154285722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).