N-(azepan-4-yl)but-2-ynamide

C10H16N2O — CID 107990995

IUPACN-(azepan-4-yl)but-2-ynamide
SMILESCC#CC(=O)NC1CCCNCC1
InChIInChI=1S/C10H16N2O/c1-2-4-10(13)12-9-5-3-7-11-8-6-9/h9,11H,3,5-8H2,1H3,(H,12,13)
InChIKeyFZPMIDLHQSFAJP-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.27
Rot. Bonds1

About N-(azepan-4-yl)but-2-ynamide

N-(azepan-4-yl)but-2-ynamide (PubChem CID 107990995) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is N-(azepan-4-yl)but-2-ynamide.

Molecular Properties

Compound NameN-(azepan-4-yl)but-2-ynamide
PubChem CID107990995
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC NameN-(azepan-4-yl)but-2-ynamide
SMILESCC#CC(=O)NC1CCCNCC1
InChIInChI=1S/C10H16N2O/c1-2-4-10(13)12-9-5-3-7-11-8-6-9/h9,11H,3,5-8H2,1H3,(H,12,13)
InChIKeyFZPMIDLHQSFAJP-UHFFFAOYSA-N
XLogP0.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
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'}

Analyze N-(azepan-4-yl)but-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(azepan-4-yl)prop-2-ynamide
CID 107172306
N-(azepan-4-yl)prop-2-enamide
CID 107172224
N-(azepan-4-yl)cyclohexanecarboxamide
CID 105059767
N-(azepan-4-yl)-2-(2-methoxyethoxy)acetamide
CID 105061038
N-(azepan-4-yl)pyrrolidine-1-carboxamide
CID 107172613
N-(azepan-4-yl)-4-methylpentanamide
CID 105059595
N-(azepan-4-yl)-2-methoxy-2-methylpropanamide
CID 107172264
N-(azepan-4-yl)-3-propoxypropanamide
CID 107172337
1-piperidin-4-yl-3-pyrrolidin-2-ylurea
CID 117234807
N-[3-(hydroxymethyl)cyclobutyl]but-2-ynamide
CID 164662207
3-amino-N-(azepan-4-yl)butanamide
CID 130643383
N-(azepan-4-yl)-4-methylpiperidine-1-carboxamide
CID 107172623

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)but-2-ynamide?
The IUPAC name of N-(azepan-4-yl)but-2-ynamide (CID 107990995) is N-(azepan-4-yl)but-2-ynamide.
What is the SMILES notation for N-(azepan-4-yl)but-2-ynamide?
The canonical SMILES for N-(azepan-4-yl)but-2-ynamide is CC#CC(=O)NC1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)but-2-ynamide?
The InChIKey is FZPMIDLHQSFAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-4-10(13)12-9-5-3-7-11-8-6-9/h9,11H,3,5-8H2,1H3,(H,12,13).
What are the key properties of N-(azepan-4-yl)but-2-ynamide?
N-(azepan-4-yl)but-2-ynamide has a molecular weight of 180.25 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)but-2-ynamide is sourced from PubChem (CID 107990995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).