3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide

C24H33N3O3 — CID 25162166

IUPAC3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)NCC(=O)Nc1c(C)cc(C)cc1C)(C3)C2
InChIInChI=1S/C24H33N3O3/c1-14-5-15(2)21(16(3)6-14)26-20(29)12-25-22(30)23-8-18-7-19(9-23)11-24(10-18,13-23)27-17(4)28/h5-6,18-19H,7-13H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyVRUIEHZVXAQUHS-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.14
Rot. Bonds5

About 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide

3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide (PubChem CID 25162166) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide
PubChem CID25162166
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)NCC(=O)Nc1c(C)cc(C)cc1C)(C3)C2
InChIInChI=1S/C24H33N3O3/c1-14-5-15(2)21(16(3)6-14)26-20(29)12-25-22(30)23-8-18-7-19(9-23)11-24(10-18,13-23)27-17(4)28/h5-6,18-19H,7-13H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyVRUIEHZVXAQUHS-UHFFFAOYSA-N
XLogP3.14
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide (CID 25162166) is 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide is CC(=O)NC12CC3CC(C1)CC(C(=O)NCC(=O)Nc1c(C)cc(C)cc1C)(C3)C2.
What is the InChIKey of 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide?
The InChIKey is VRUIEHZVXAQUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-14-5-15(2)21(16(3)6-14)26-20(29)12-25-22(30)23-8-18-7-19(9-23)11-24(10-18,13-23)27-17(4)28/h5-6,18-19H,7-13H2,1-4H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide?
3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 25162166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).