4-imidazolidin-1-ylbut-2-ynyl acetate

C9H14N2O2 — CID 68961381

IUPAC4-imidazolidin-1-ylbut-2-ynyl acetate
SMILESCC(=O)OCC#CCN1CCNC1
InChIInChI=1S/C9H14N2O2/c1-9(12)13-7-3-2-5-11-6-4-10-8-11/h10H,4-8H2,1H3
InChIKeyBRLQTUURLRBBJB-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.58
Rot. Bonds2

About 4-imidazolidin-1-ylbut-2-ynyl acetate

4-imidazolidin-1-ylbut-2-ynyl acetate (PubChem CID 68961381) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-imidazolidin-1-ylbut-2-ynyl acetate.

Molecular Properties

Compound Name4-imidazolidin-1-ylbut-2-ynyl acetate
PubChem CID68961381
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-imidazolidin-1-ylbut-2-ynyl acetate
SMILESCC(=O)OCC#CCN1CCNC1
InChIInChI=1S/C9H14N2O2/c1-9(12)13-7-3-2-5-11-6-4-10-8-11/h10H,4-8H2,1H3
InChIKeyBRLQTUURLRBBJB-UHFFFAOYSA-N
XLogP-0.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxybut-2-ynyl)piperazine
CID 117269600
8-acetyloxyocta-2,6-diynyl acetate
CID 12635233
5-acetyloxypent-3-ynyl acetate
CID 58361952
pent-2-ynyl acetate
CID 11062392
methyl 4-piperazin-1-ylbut-2-ynoate
CID 115016129
2-imidazolidin-1-ylacetonitrile
CID 55287724
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate
CID 10916092
1-methyl-4-(4-piperazin-1-ylbut-2-ynyl)piperazine
CID 117269597
butane-2,3-dione;5-oxohex-2-ynyl acetate
CID 5314359
prop-2-ynyl acetate
CID 101079609
[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
CID 100932596
1-((415N)1,4-diazinan-1-yl)propan-2-one
CID 58823346

Frequently Asked Questions

What is the IUPAC name of 4-imidazolidin-1-ylbut-2-ynyl acetate?
The IUPAC name of 4-imidazolidin-1-ylbut-2-ynyl acetate (CID 68961381) is 4-imidazolidin-1-ylbut-2-ynyl acetate.
What is the SMILES notation for 4-imidazolidin-1-ylbut-2-ynyl acetate?
The canonical SMILES for 4-imidazolidin-1-ylbut-2-ynyl acetate is CC(=O)OCC#CCN1CCNC1.
What is the InChIKey of 4-imidazolidin-1-ylbut-2-ynyl acetate?
The InChIKey is BRLQTUURLRBBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(12)13-7-3-2-5-11-6-4-10-8-11/h10H,4-8H2,1H3.
What are the key properties of 4-imidazolidin-1-ylbut-2-ynyl acetate?
4-imidazolidin-1-ylbut-2-ynyl acetate has a molecular weight of 182.22 g/mol, XLogP of -0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazolidin-1-ylbut-2-ynyl acetate is sourced from PubChem (CID 68961381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).