1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone

C13H19N3O2 — CID 79287387

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C13H19N3O2/c1-2-5-14-10-12(17)15-6-8-16(9-7-15)13(18)11-3-4-11/h1,11,14H,3-10H2
InChIKeySQMDUYYIZVUPAE-UHFFFAOYSA-N
MW249.31 g/mol
LogP-0.71
Rot. Bonds4

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone (PubChem CID 79287387) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
PubChem CID79287387
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C13H19N3O2/c1-2-5-14-10-12(17)15-6-8-16(9-7-15)13(18)11-3-4-11/h1,11,14H,3-10H2
InChIKeySQMDUYYIZVUPAE-UHFFFAOYSA-N
XLogP-0.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-0.71
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

1-(4-ethylpiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 79286950
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79286675
1-[4-(diethylamino)piperidin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79287587
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
CID 54876750
cyclopropyl-[4-(prop-2-ynylamino)piperidin-1-yl]methanone
CID 63952287
N-(2-oxo-2-piperidin-1-ylethyl)-2-(prop-2-ynylamino)acetamide
CID 113281833
1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 78915493
1-[4-(2-ethoxyethoxy)piperidin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79286410
1-(3-methoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 102957641
1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 79287472
4-(1-propanoylpiperidine-4-carbonyl)piperazine-1-carbaldehyde
CID 113003741
4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid
CID 79272527

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone (CID 79287387) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone?
The InChIKey is SQMDUYYIZVUPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-5-14-10-12(17)15-6-8-16(9-7-15)13(18)11-3-4-11/h1,11,14H,3-10H2.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone has a molecular weight of 249.31 g/mol, XLogP of -0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 79287387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).