3-(but-3-yn-2-ylamino)azepan-2-one

C10H16N2O — CID 114416732

IUPAC3-(but-3-yn-2-ylamino)azepan-2-one
SMILESC#CC(C)NC1CCCCNC1=O
InChIInChI=1S/C10H16N2O/c1-3-8(2)12-9-6-4-5-7-11-10(9)13/h1,8-9,12H,4-7H2,2H3,(H,11,13)
InChIKeyKKJGXZMQUGVWAO-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.27
Rot. Bonds2

About 3-(but-3-yn-2-ylamino)azepan-2-one

3-(but-3-yn-2-ylamino)azepan-2-one (PubChem CID 114416732) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(but-3-yn-2-ylamino)azepan-2-one.

Molecular Properties

Compound Name3-(but-3-yn-2-ylamino)azepan-2-one
PubChem CID114416732
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-(but-3-yn-2-ylamino)azepan-2-one
SMILESC#CC(C)NC1CCCCNC1=O
InChIInChI=1S/C10H16N2O/c1-3-8(2)12-9-6-4-5-7-11-10(9)13/h1,8-9,12H,4-7H2,2H3,(H,11,13)
InChIKeyKKJGXZMQUGVWAO-UHFFFAOYSA-N
XLogP0.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxoazepan-3-yl)amino]propanamide
CID 43420603
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
3-(6-methylheptan-2-ylamino)azepan-2-one
CID 60719494
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
CID 81354601
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
CID 81360127
3-(1-cyclopropylethylamino)piperidin-2-one
CID 62092290
3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one
CID 79541557
3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one
CID 61246146
3-[1-(3,4-dichlorophenyl)ethylamino]azepan-2-one
CID 43234796
3-(pentan-2-ylamino)piperidin-2-one
CID 62092466
3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one
CID 102905290
3-(undecan-6-ylamino)azepan-2-one
CID 43782053

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-yn-2-ylamino)azepan-2-one?
The IUPAC name of 3-(but-3-yn-2-ylamino)azepan-2-one (CID 114416732) is 3-(but-3-yn-2-ylamino)azepan-2-one.
What is the SMILES notation for 3-(but-3-yn-2-ylamino)azepan-2-one?
The canonical SMILES for 3-(but-3-yn-2-ylamino)azepan-2-one is C#CC(C)NC1CCCCNC1=O.
What is the InChIKey of 3-(but-3-yn-2-ylamino)azepan-2-one?
The InChIKey is KKJGXZMQUGVWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-8(2)12-9-6-4-5-7-11-10(9)13/h1,8-9,12H,4-7H2,2H3,(H,11,13).
What are the key properties of 3-(but-3-yn-2-ylamino)azepan-2-one?
3-(but-3-yn-2-ylamino)azepan-2-one has a molecular weight of 180.25 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-yn-2-ylamino)azepan-2-one is sourced from PubChem (CID 114416732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).