2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide

C20H32N4O — CID 87441347

IUPAC2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide
SMILESCC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCCCCC1
InChIInChI=1S/C20H32N4O/c1-14(24-6-4-2-3-5-7-24)19(22-13-21)23-18-16-8-15-9-17(18)12-20(25,10-15)11-16/h14-18,25H,2-12H2,1H3,(H,22,23)
InChIKeyFNPYNEURRLJYNW-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.66
Rot. Bonds3

About 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide

2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide (PubChem CID 87441347) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide
PubChem CID87441347
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide
SMILESCC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCCCCC1
InChIInChI=1S/C20H32N4O/c1-14(24-6-4-2-3-5-7-24)19(22-13-21)23-18-16-8-15-9-17(18)12-20(25,10-15)11-16/h14-18,25H,2-12H2,1H3,(H,22,23)
InChIKeyFNPYNEURRLJYNW-UHFFFAOYSA-N
XLogP2.66
TPSA71.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide 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 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The IUPAC name of 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide (CID 87441347) is 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The canonical SMILES for 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide is CC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The InChIKey is FNPYNEURRLJYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-14(24-6-4-2-3-5-7-24)19(22-13-21)23-18-16-8-15-9-17(18)12-20(25,10-15)11-16/h14-18,25H,2-12H2,1H3,(H,22,23).
What are the key properties of 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide?
2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide has a molecular weight of 344.50 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-cyano-N'-(5-hydroxy-2-adamantyl)propanimidamide is sourced from PubChem (CID 87441347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).