4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one

C15H27N3O — CID 106228317

IUPAC4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one
SMILESC#CC(CCC)NC(CN)CC(=O)N1CCCCC1
InChIInChI=1S/C15H27N3O/c1-3-8-13(4-2)17-14(12-16)11-15(19)18-9-6-5-7-10-18/h2,13-14,17H,3,5-12,16H2,1H3
InChIKeyZZNSUJGUYWREQR-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.11
Rot. Bonds7

About 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one

4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one (PubChem CID 106228317) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one
PubChem CID106228317
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one
SMILESC#CC(CCC)NC(CN)CC(=O)N1CCCCC1
InChIInChI=1S/C15H27N3O/c1-3-8-13(4-2)17-14(12-16)11-15(19)18-9-6-5-7-10-18/h2,13-14,17H,3,5-12,16H2,1H3
InChIKeyZZNSUJGUYWREQR-UHFFFAOYSA-N
XLogP1.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-hex-1-yn-3-ylbutane-1,2-diamine
CID 106228269
4-amino-3-(2-methylpropylamino)-1-piperidin-1-ylbutan-1-one
CID 66431528
4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one
CID 116641104
4-amino-3-(2-hydroxyethylamino)-1-piperidin-1-ylbutan-1-one
CID 66431112
methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate
CID 106228592
4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one
CID 112515748
3-(aminomethyl)-1-pyrrolidin-1-ylpentan-1-one
CID 81070854
4-amino-3-(3-hydroxypropylamino)-1-pyrrolidin-1-ylbutan-1-one
CID 66429879
4-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 81070855
4-amino-3-(diethylamino)-1-piperidin-1-ylbutan-1-one
CID 66432336
2-amino-N-(3-oxo-3-piperidin-1-ylpropyl)pentanamide
CID 113263956
4-amino-3-(dimethylamino)-1-piperidin-1-ylbutan-1-one
CID 66430292

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one (CID 106228317) is 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one is C#CC(CCC)NC(CN)CC(=O)N1CCCCC1.
What is the InChIKey of 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one?
The InChIKey is ZZNSUJGUYWREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-3-8-13(4-2)17-14(12-16)11-15(19)18-9-6-5-7-10-18/h2,13-14,17H,3,5-12,16H2,1H3.
What are the key properties of 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one?
4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one has a molecular weight of 265.40 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 106228317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).