5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide

C16H29N5O2 — CID 119741267

IUPAC5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCOCCC(C)C)nnn1C1CCNCC1
InChIInChI=1S/C16H29N5O2/c1-12(2)6-10-23-11-9-18-16(22)15-13(3)21(20-19-15)14-4-7-17-8-5-14/h12,14,17H,4-11H2,1-3H3,(H,18,22)
InChIKeyKNGPFLORQXSDNJ-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.30
Rot. Bonds8

About 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide

5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119741267) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119741267
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCOCCC(C)C)nnn1C1CCNCC1
InChIInChI=1S/C16H29N5O2/c1-12(2)6-10-23-11-9-18-16(22)15-13(3)21(20-19-15)14-4-7-17-8-5-14/h12,14,17H,4-11H2,1-3H3,(H,18,22)
InChIKeyKNGPFLORQXSDNJ-UHFFFAOYSA-N
XLogP1.30
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.30
H-Bond Donors ≤ 52
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 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119741267) is 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide is Cc1c(C(=O)NCCOCCC(C)C)nnn1C1CCNCC1.
What is the InChIKey of 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is KNGPFLORQXSDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-12(2)6-10-23-11-9-18-16(22)15-13(3)21(20-19-15)14-4-7-17-8-5-14/h12,14,17H,4-11H2,1-3H3,(H,18,22).
What are the key properties of 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(3-methylbutoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119741267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).