1-(4-methylpiperidin-1-yl)prop-2-yn-1-one

C9H13NO — CID 126997659

IUPAC1-(4-methylpiperidin-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCC(C)CC1
InChIInChI=1S/C9H13NO/c1-3-9(11)10-6-4-8(2)5-7-10/h1,8H,4-7H2,2H3
InChIKeyDCDLQOAQOVTZGS-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.88
Rot. Bonds

About 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one

1-(4-methylpiperidin-1-yl)prop-2-yn-1-one (PubChem CID 126997659) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)prop-2-yn-1-one
PubChem CID126997659
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(4-methylpiperidin-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCC(C)CC1
InChIInChI=1S/C9H13NO/c1-3-9(11)10-6-4-8(2)5-7-10/h1,8H,4-7H2,2H3
InChIKeyDCDLQOAQOVTZGS-UHFFFAOYSA-N
XLogP0.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclobutylpiperidin-1-yl)prop-2-yn-1-one
CID 164651452
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
1-(azetidin-1-yl)prop-2-yn-1-one
CID 131225344
1-(4-ethenylpiperidin-1-yl)prop-2-yn-1-one
CID 130679963
2-(1-prop-2-ynoylpiperidin-4-yl)acetic acid
CID 79615662
1-(4-amino-3-ethylpiperidin-1-yl)prop-2-yn-1-one
CID 81456843
N-(1-cyanoethyl)-4-methylpiperidine-1-carboxamide
CID 79160605
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one
CID 167089469
methyl 4-methylazocane-1-carboxylate
CID 91583832
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one
CID 130702966
but-3-ynyl 4-methylpiperidine-1-carboxylate
CID 89002890

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one (CID 126997659) is 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one is C#CC(=O)N1CCC(C)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one?
The InChIKey is DCDLQOAQOVTZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-9(11)10-6-4-8(2)5-7-10/h1,8H,4-7H2,2H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one?
1-(4-methylpiperidin-1-yl)prop-2-yn-1-one has a molecular weight of 151.21 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 126997659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).