1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone

C12H17NO — CID 170615645

IUPAC1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone
SMILESC=C(C)C#CC1CCN(C(C)=O)CC1
InChIInChI=1S/C12H17NO/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14/h12H,1,6-9H2,2-3H3
InChIKeyKFAXNVOPGQKNID-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.82
Rot. Bonds

About 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone

1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone (PubChem CID 170615645) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone
PubChem CID170615645
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone
SMILESC=C(C)C#CC1CCN(C(C)=O)CC1
InChIInChI=1S/C12H17NO/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14/h12H,1,6-9H2,2-3H3
InChIKeyKFAXNVOPGQKNID-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone
CID 170615631
tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
CID 11572376
1-acetylazepane-4-carbonitrile
CID 143511927
1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502
1-(4-prop-1-ynylpiperidin-1-yl)prop-2-en-1-one
CID 176702191
1-(4-sulfanylpiperidin-1-yl)ethanone
CID 91167607
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003
2-(1-acetylpiperidin-4-yl)prop-2-enal
CID 45119214
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]ethanone
CID 126758452
1-(4-aminopiperidin-1-yl)ethanone;ethane
CID 142912103
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone (CID 170615645) is 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone is C=C(C)C#CC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone?
The InChIKey is KFAXNVOPGQKNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14/h12H,1,6-9H2,2-3H3.
What are the key properties of 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone?
1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone has a molecular weight of 191.27 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 170615645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).