N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide

C13H22N2O2 — CID 14896501

IUPACN-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN1CCCC(CO)C1
InChIInChI=1S/C13H22N2O2/c1-12(17)14(2)7-3-4-8-15-9-5-6-13(10-15)11-16/h13,16H,5-11H2,1-2H3
InChIKeyWQVIACWXWNYNIC-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.17
Rot. Bonds3

About N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide

N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide (PubChem CID 14896501) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide
PubChem CID14896501
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC NameN-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN1CCCC(CO)C1
InChIInChI=1S/C13H22N2O2/c1-12(17)14(2)7-3-4-8-15-9-5-6-13(10-15)11-16/h13,16H,5-11H2,1-2H3
InChIKeyWQVIACWXWNYNIC-UHFFFAOYSA-N
XLogP0.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide?
The IUPAC name of N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide (CID 14896501) is N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide?
The canonical SMILES for N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide is CC(=O)N(C)CC#CCN1CCCC(CO)C1.
What is the InChIKey of N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide?
The InChIKey is WQVIACWXWNYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-12(17)14(2)7-3-4-8-15-9-5-6-13(10-15)11-16/h13,16H,5-11H2,1-2H3.
What are the key properties of N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide?
N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide has a molecular weight of 238.33 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(hydroxymethyl)piperidin-1-yl]but-2-ynyl]-N-methylacetamide is sourced from PubChem (CID 14896501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).