N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide

C20H27NO2 — CID 2973485

IUPACN-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27NO2/c1-14-2-4-18(5-3-14)19(22)21-6-7-23-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-5,15-17H,6-13H2,1H3,(H,21,22)
InChIKeyGPJPUNIOILZJGT-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.71
Rot. Bonds5

About N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide

N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide (PubChem CID 2973485) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide
PubChem CID2973485
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27NO2/c1-14-2-4-18(5-3-14)19(22)21-6-7-23-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-5,15-17H,6-13H2,1H3,(H,21,22)
InChIKeyGPJPUNIOILZJGT-UHFFFAOYSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide (CID 2973485) is N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide?
The InChIKey is GPJPUNIOILZJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-14-2-4-18(5-3-14)19(22)21-6-7-23-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-5,15-17H,6-13H2,1H3,(H,21,22).
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide?
N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide has a molecular weight of 313.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-4-methylbenzamide is sourced from PubChem (CID 2973485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).