(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone

C14H17N3O — CID 54905926

IUPAC(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C14H17N3O/c1-2-7-16-8-10-17(11-9-16)14(18)12-3-5-13(15)6-4-12/h1,3-6H,7-11,15H2
InChIKeyAMWOBCSOFREFLD-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.66
Rot. Bonds2

About (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone

(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 54905926) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID54905926
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C14H17N3O/c1-2-7-16-8-10-17(11-9-16)14(18)12-3-5-13(15)6-4-12/h1,3-6H,7-11,15H2
InChIKeyAMWOBCSOFREFLD-UHFFFAOYSA-N
XLogP0.66
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621
2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 61114349
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
2-[4-(4-aminobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 60937139
tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 152732549
2-[4-(4-aminobenzoyl)piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843977
ethyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 166436255
(2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 54905879
(4-aminophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119689026
(5-hydroxy-3-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 63860956
(2-amino-1,3-thiazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 62788252
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 54905926) is (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is AMWOBCSOFREFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-7-16-8-10-17(11-9-16)14(18)12-3-5-13(15)6-4-12/h1,3-6H,7-11,15H2.
What are the key properties of (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 243.31 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 54905926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).