N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide

C22H28N2O2 — CID 55329308

IUPACN-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N2O2/c1-14(26-20-5-3-16(13-23)4-6-20)21(25)24-15(2)22-10-17-7-18(11-22)9-19(8-17)12-22/h3-6,14-15,17-19H,7-12H2,1-2H3,(H,24,25)
InChIKeyXIVCIYMPAGGJCE-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.05
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide

N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide (PubChem CID 55329308) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide
PubChem CID55329308
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N2O2/c1-14(26-20-5-3-16(13-23)4-6-20)21(25)24-15(2)22-10-17-7-18(11-22)9-19(8-17)12-22/h3-6,14-15,17-19H,7-12H2,1-2H3,(H,24,25)
InChIKeyXIVCIYMPAGGJCE-UHFFFAOYSA-N
XLogP4.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide (CID 55329308) is N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide is CC(Oc1ccc(C#N)cc1)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide?
The InChIKey is XIVCIYMPAGGJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-14(26-20-5-3-16(13-23)4-6-20)21(25)24-15(2)22-10-17-7-18(11-22)9-19(8-17)12-22/h3-6,14-15,17-19H,7-12H2,1-2H3,(H,24,25).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide?
N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide has a molecular weight of 352.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide is sourced from PubChem (CID 55329308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).