N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide

C22H29ClN2O3 — CID 11596574

IUPACN-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(CC(N)=O)(C3)C2
InChIInChI=1S/C22H29ClN2O3/c1-21(2,28-17-5-3-16(23)4-6-17)20(27)25-19-14-7-13-8-15(19)11-22(9-13,10-14)12-18(24)26/h3-6,13-15,19H,7-12H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyCLEIDDLNDOANEB-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.68
Rot. Bonds6

About N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide

N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide (PubChem CID 11596574) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide
PubChem CID11596574
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC NameN-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(CC(N)=O)(C3)C2
InChIInChI=1S/C22H29ClN2O3/c1-21(2,28-17-5-3-16(23)4-6-17)20(27)25-19-14-7-13-8-15(19)11-22(9-13,10-14)12-18(24)26/h3-6,13-15,19H,7-12H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyCLEIDDLNDOANEB-UHFFFAOYSA-N
XLogP3.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide (CID 11596574) is N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(CC(N)=O)(C3)C2.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The InChIKey is CLEIDDLNDOANEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-21(2,28-17-5-3-16(23)4-6-17)20(27)25-19-14-7-13-8-15(19)11-22(9-13,10-14)12-18(24)26/h3-6,13-15,19H,7-12H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide has a molecular weight of 404.94 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 11596574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).