N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide

C13H23N3O2 — CID 535656

IUPACN-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN1CCN(CCO)CC1
InChIInChI=1S/C13H23N3O2/c1-13(18)14(2)5-3-4-6-15-7-9-16(10-8-15)11-12-17/h17H,5-12H2,1-2H3
InChIKeyWEPVHCDPALTUMC-UHFFFAOYSA-N
MW253.35 g/mol
LogP-0.92
Rot. Bonds4

About N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide

N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide (PubChem CID 535656) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide
PubChem CID535656
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN1CCN(CCO)CC1
InChIInChI=1S/C13H23N3O2/c1-13(18)14(2)5-3-4-6-15-7-9-16(10-8-15)11-12-17/h17H,5-12H2,1-2H3
InChIKeyWEPVHCDPALTUMC-UHFFFAOYSA-N
XLogP-0.92
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide?
The IUPAC name of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide (CID 535656) is N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide?
The canonical SMILES for N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide is CC(=O)N(C)CC#CCN1CCN(CCO)CC1.
What is the InChIKey of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide?
The InChIKey is WEPVHCDPALTUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(18)14(2)5-3-4-6-15-7-9-16(10-8-15)11-12-17/h17H,5-12H2,1-2H3.
What are the key properties of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide?
N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide has a molecular weight of 253.35 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-ynyl]-N-methylacetamide is sourced from PubChem (CID 535656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).