1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone

C16H20N2O2 — CID 79287472

IUPAC1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C16H20N2O2/c1-2-10-17-13-16(19)18-11-8-15(9-12-18)20-14-6-4-3-5-7-14/h1,3-7,15,17H,8-13H2
InChIKeyJFNCQAHDOUNLRR-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.28
Rot. Bonds5

About 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone

1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone (PubChem CID 79287472) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
PubChem CID79287472
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C16H20N2O2/c1-2-10-17-13-16(19)18-11-8-15(9-12-18)20-14-6-4-3-5-7-14/h1,3-7,15,17H,8-13H2
InChIKeyJFNCQAHDOUNLRR-UHFFFAOYSA-N
XLogP1.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 78986936
2-(cyclopropylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858362
2-(butan-2-ylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858856
2-ethoxy-1-(4-phenoxypiperidin-1-yl)ethanone
CID 61381248
1-(4-ethylpiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 79286950
5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
CID 107909079
1-[4-[(3R)-3-phenoxypyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 126441920
1-[4-(3-phenoxypyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 118782186
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79287387
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
1-(4-phenoxypiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119725118
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone (CID 79287472) is 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is JFNCQAHDOUNLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-10-17-13-16(19)18-11-8-15(9-12-18)20-14-6-4-3-5-7-14/h1,3-7,15,17H,8-13H2.
What are the key properties of 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone?
1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 272.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 79287472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).