2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide

C15H26N2O — CID 78967379

IUPAC2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26N2O/c1-5-9-16-14(18)12-17-10-6-7-13(8-11-17)15(2,3)4/h1,13H,6-12H2,2-4H3,(H,16,18)
InChIKeyRFTIKVAJLAMJAY-UHFFFAOYSA-N
MW250.39 g/mol
LogP1.88
Rot. Bonds3

About 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide

2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide (PubChem CID 78967379) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide
PubChem CID78967379
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26N2O/c1-5-9-16-14(18)12-17-10-6-7-13(8-11-17)15(2,3)4/h1,13H,6-12H2,2-4H3,(H,16,18)
InChIKeyRFTIKVAJLAMJAY-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
N-methyl-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-4-carboxamide
CID 42542709
2-[3-(hydroxymethyl)piperidin-1-yl]-N-prop-2-ynylacetamide
CID 60672218
1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-3-carboxamide
CID 78913114
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-prop-2-ynylacetamide
CID 30958664
N-(4,4-dimethylpent-2-ynyl)-2-pyrrolidin-1-ylacetamide
CID 59304328
N-ethyl-2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazin-1-yl]acetamide
CID 36892657
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-N-prop-2-ynylacetamide
CID 115648213
2-(3-phenylpyrrolidin-1-yl)-N-prop-2-ynylacetamide
CID 78983867
2-(4-benzoylpiperidin-1-yl)-N-prop-2-ynylacetamide
CID 51322931
2-(4-tert-butylpiperidin-1-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 62091095
N,N-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-1-carboxamide
CID 37205891

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide (CID 78967379) is 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide?
The InChIKey is RFTIKVAJLAMJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-5-9-16-14(18)12-17-10-6-7-13(8-11-17)15(2,3)4/h1,13H,6-12H2,2-4H3,(H,16,18).
What are the key properties of 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide?
2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide has a molecular weight of 250.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 78967379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).