1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine

C14H17N2O- — CID 173100421

IUPAC1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine
SMILESCc1ccc(C#CCN2CCN([O-])CC2)cc1
InChIInChI=1S/C14H17N2O/c1-13-4-6-14(7-5-13)3-2-8-15-9-11-16(17)12-10-15/h4-7H,8-12H2,1H3/q-1
InChIKeyMOEPXZFVAVKMTE-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.46
Rot. Bonds1

About 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine

1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine (PubChem CID 173100421) has the molecular formula C14H17N2O- and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine
PubChem CID173100421
Molecular FormulaC14H17N2O-
Molecular Weight229.30 g/mol
Exact Mass229.13
IUPAC Name1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine
SMILESCc1ccc(C#CCN2CCN([O-])CC2)cc1
InChIInChI=1S/C14H17N2O/c1-13-4-6-14(7-5-13)3-2-8-15-9-11-16(17)12-10-15/h4-7H,8-12H2,1H3/q-1
InChIKeyMOEPXZFVAVKMTE-UHFFFAOYSA-N
XLogP1.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-phenylprop-2-ynyl)imidazolidine
CID 133188423
1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine
CID 75434457
4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide
CID 71924160
1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol
CID 111825435
1-(3-methoxyprop-1-ynyl)-4-methylbenzene
CID 15241990
1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one
CID 97237974
ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate
CID 11346338
1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride
CID 126480014
2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile
CID 63339568
1-(3-fluoro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
CID 142827398
2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68530558
2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid
CID 131743956

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine?
The IUPAC name of 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine (CID 173100421) is 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine.
What is the SMILES notation for 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine?
The canonical SMILES for 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine is Cc1ccc(C#CCN2CCN([O-])CC2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine?
The InChIKey is MOEPXZFVAVKMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O/c1-13-4-6-14(7-5-13)3-2-8-15-9-11-16(17)12-10-15/h4-7H,8-12H2,1H3/q-1.
What are the key properties of 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine?
1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine has a molecular weight of 229.30 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)prop-2-ynyl]-4-oxidopiperazine is sourced from PubChem (CID 173100421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).