5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide

C17H22N2O2 — CID 166631876

IUPAC5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide
SMILESCCCCC#Cc1ccc(NC2CCOC2)c(C(N)=O)c1
InChIInChI=1S/C17H22N2O2/c1-2-3-4-5-6-13-7-8-16(15(11-13)17(18)20)19-14-9-10-21-12-14/h7-8,11,14,19H,2-4,9-10,12H2,1H3,(H2,18,20)
InChIKeyYEWIRMCWPUWXGU-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.53
Rot. Bonds5

About 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide

5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide (PubChem CID 166631876) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide.

Molecular Properties

Compound Name5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide
PubChem CID166631876
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide
SMILESCCCCC#Cc1ccc(NC2CCOC2)c(C(N)=O)c1
InChIInChI=1S/C17H22N2O2/c1-2-3-4-5-6-13-7-8-16(15(11-13)17(18)20)19-14-9-10-21-12-14/h7-8,11,14,19H,2-4,9-10,12H2,1H3,(H2,18,20)
InChIKeyYEWIRMCWPUWXGU-UHFFFAOYSA-N
XLogP2.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide?
The IUPAC name of 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide (CID 166631876) is 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide.
What is the SMILES notation for 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide?
The canonical SMILES for 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide is CCCCC#Cc1ccc(NC2CCOC2)c(C(N)=O)c1.
What is the InChIKey of 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide?
The InChIKey is YEWIRMCWPUWXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-3-4-5-6-13-7-8-16(15(11-13)17(18)20)19-14-9-10-21-12-14/h7-8,11,14,19H,2-4,9-10,12H2,1H3,(H2,18,20).
What are the key properties of 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide?
5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide has a molecular weight of 286.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-1-ynyl-2-(oxolan-3-ylamino)benzamide is sourced from PubChem (CID 166631876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).