N-(1-adamantyl)-4-(2-aminophenoxy)butanamide

C20H28N2O2 — CID 84555980

IUPACN-(1-adamantyl)-4-(2-aminophenoxy)butanamide
SMILESNc1ccccc1OCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O2/c21-17-4-1-2-5-18(17)24-7-3-6-19(23)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h1-2,4-5,14-16H,3,6-13,21H2,(H,22,23)
InChIKeyVHQZTNSGVDHXFJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.51
Rot. Bonds6

About N-(1-adamantyl)-4-(2-aminophenoxy)butanamide

N-(1-adamantyl)-4-(2-aminophenoxy)butanamide (PubChem CID 84555980) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(2-aminophenoxy)butanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(2-aminophenoxy)butanamide
PubChem CID84555980
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC NameN-(1-adamantyl)-4-(2-aminophenoxy)butanamide
SMILESNc1ccccc1OCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O2/c21-17-4-1-2-5-18(17)24-7-3-6-19(23)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h1-2,4-5,14-16H,3,6-13,21H2,(H,22,23)
InChIKeyVHQZTNSGVDHXFJ-UHFFFAOYSA-N
XLogP3.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-adamantyl)-4-(2-aminophenoxy)butanamide 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 N-(1-adamantyl)-4-(2-aminophenoxy)butanamide?
The IUPAC name of N-(1-adamantyl)-4-(2-aminophenoxy)butanamide (CID 84555980) is N-(1-adamantyl)-4-(2-aminophenoxy)butanamide.
What is the SMILES notation for N-(1-adamantyl)-4-(2-aminophenoxy)butanamide?
The canonical SMILES for N-(1-adamantyl)-4-(2-aminophenoxy)butanamide is Nc1ccccc1OCCCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-(2-aminophenoxy)butanamide?
The InChIKey is VHQZTNSGVDHXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c21-17-4-1-2-5-18(17)24-7-3-6-19(23)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h1-2,4-5,14-16H,3,6-13,21H2,(H,22,23).
What are the key properties of N-(1-adamantyl)-4-(2-aminophenoxy)butanamide?
N-(1-adamantyl)-4-(2-aminophenoxy)butanamide has a molecular weight of 328.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(2-aminophenoxy)butanamide is sourced from PubChem (CID 84555980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).