1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one

C11H18N2O2 — CID 79735337

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C11H18N2O2/c1-2-11(14)13-7-4-10(5-8-13)15-9-3-6-12/h1,10H,3-9,12H2
InChIKeyIARQJEONYYKTSX-UHFFFAOYSA-N
MW210.28 g/mol
LogP-0.02
Rot. Bonds4

About 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one

1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one (PubChem CID 79735337) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one
PubChem CID79735337
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C11H18N2O2/c1-2-11(14)13-7-4-10(5-8-13)15-9-3-6-12/h1,10H,3-9,12H2
InChIKeyIARQJEONYYKTSX-UHFFFAOYSA-N
XLogP-0.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.02
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

[4-(3-aminopropoxy)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 79735842
methyl 4-(3-aminopropoxy)piperidine-1-carboxylate
CID 79737000
[4-(3-aminopropoxy)piperidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 79732328
[4-(3-aminopropoxy)piperidin-1-yl]-(6-bicyclo[3.1.0]hexanyl)methanone
CID 81484157
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 119664074
[4-(3-aminopropoxy)piperidin-1-yl]-[(1S,2R)-2-cyclopropylcyclopropyl]methanone
CID 124596715
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-propoxyethanone
CID 103807741
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119661482
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]acetamide
CID 79735173
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-propoxypropan-1-one
CID 79736848
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
CID 119664585
2-[4-(3-aminopropoxy)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 79735407

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one (CID 79735337) is 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one?
The InChIKey is IARQJEONYYKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-2-11(14)13-7-4-10(5-8-13)15-9-3-6-12/h1,10H,3-9,12H2.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one has a molecular weight of 210.28 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 79735337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).