4-(4-piperazin-1-ylphenyl)but-3-ynamide

C14H17N3O — CID 170473841

IUPAC4-(4-piperazin-1-ylphenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C14H17N3O/c15-14(18)3-1-2-12-4-6-13(7-5-12)17-10-8-16-9-11-17/h4-7,16H,3,8-11H2,(H2,15,18)
InChIKeyXBWYIQLIJDCJIW-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.32
Rot. Bonds2

About 4-(4-piperazin-1-ylphenyl)but-3-ynamide

4-(4-piperazin-1-ylphenyl)but-3-ynamide (PubChem CID 170473841) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-(4-piperazin-1-ylphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-piperazin-1-ylphenyl)but-3-ynamide
PubChem CID170473841
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-(4-piperazin-1-ylphenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C14H17N3O/c15-14(18)3-1-2-12-4-6-13(7-5-12)17-10-8-16-9-11-17/h4-7,16H,3,8-11H2,(H2,15,18)
InChIKeyXBWYIQLIJDCJIW-UHFFFAOYSA-N
XLogP0.32
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-(4-piperazin-1-ylphenyl)but-3-enamide
CID 170798696
3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide
CID 171899991
2-(4-piperazin-1-ylphenyl)propanamide
CID 178004680
4-(1,4-diazepan-1-yl)benzamide;hydrochloride
CID 68552362
2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid
CID 172548766
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
4-[4-(methoxymethyl)phenyl]but-3-ynamide
CID 170472949
4-piperazin-1-ylphenol;dihydrobromide
CID 2723591
2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
CID 67735891
azane;1-(4-fluorophenyl)piperazine;platinum;dihydrochloride
CID 71542549
hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium
CID 143288996

Frequently Asked Questions

What is the IUPAC name of 4-(4-piperazin-1-ylphenyl)but-3-ynamide?
The IUPAC name of 4-(4-piperazin-1-ylphenyl)but-3-ynamide (CID 170473841) is 4-(4-piperazin-1-ylphenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-piperazin-1-ylphenyl)but-3-ynamide?
The canonical SMILES for 4-(4-piperazin-1-ylphenyl)but-3-ynamide is NC(=O)CC#Cc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 4-(4-piperazin-1-ylphenyl)but-3-ynamide?
The InChIKey is XBWYIQLIJDCJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-14(18)3-1-2-12-4-6-13(7-5-12)17-10-8-16-9-11-17/h4-7,16H,3,8-11H2,(H2,15,18).
What are the key properties of 4-(4-piperazin-1-ylphenyl)but-3-ynamide?
4-(4-piperazin-1-ylphenyl)but-3-ynamide has a molecular weight of 243.31 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperazin-1-ylphenyl)but-3-ynamide is sourced from PubChem (CID 170473841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).