acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one

C14H25N3O — CID 168894399

IUPACacetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one
SMILESCC.CC#CC(=O)N1CCC(NC)CC1.CC#N
InChIInChI=1S/C10H16N2O.C2H3N.C2H6/c1-3-4-10(13)12-7-5-9(11-2)6-8-12;1-2-3;1-2/h9,11H,5-8H2,1-2H3;1H3;1-2H3
InChIKeyMPRAJJDHOUCAJJ-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.78
Rot. Bonds1

About acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one

acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one (PubChem CID 168894399) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Nameacetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one
PubChem CID168894399
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Nameacetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one
SMILESCC.CC#CC(=O)N1CCC(NC)CC1.CC#N
InChIInChI=1S/C10H16N2O.C2H3N.C2H6/c1-3-4-10(13)12-7-5-9(11-2)6-8-12;1-2-3;1-2/h9,11H,5-8H2,1-2H3;1H3;1-2H3
InChIKeyMPRAJJDHOUCAJJ-UHFFFAOYSA-N
XLogP1.78
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.78
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 acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one (CID 168894399) is acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one is CC.CC#CC(=O)N1CCC(NC)CC1.CC#N.
What is the InChIKey of acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one?
The InChIKey is MPRAJJDHOUCAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O.C2H3N.C2H6/c1-3-4-10(13)12-7-5-9(11-2)6-8-12;1-2-3;1-2/h9,11H,5-8H2,1-2H3;1H3;1-2H3.
What are the key properties of acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one?
acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one has a molecular weight of 251.37 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 168894399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).