2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide

C23H33NO3 — CID 98079939

IUPAC2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide
SMILESCOc1cccc(OCCNC(=O)CC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c1
InChIInChI=1S/C23H33NO3/c1-21-10-17-11-22(2,14-21)16-23(12-17,15-21)13-20(25)24-7-8-27-19-6-4-5-18(9-19)26-3/h4-6,9,17H,7-8,10-16H2,1-3H3,(H,24,25)/t17?,21-,22-,23?/m0/s1
InChIKeyUGJGIKFXVGAJHU-YCVWAYHFSA-N
MW371.52 g/mol
LogP4.58
Rot. Bonds7

About 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide

2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide (PubChem CID 98079939) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide
PubChem CID98079939
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide
SMILESCOc1cccc(OCCNC(=O)CC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c1
InChIInChI=1S/C23H33NO3/c1-21-10-17-11-22(2,14-21)16-23(12-17,15-21)13-20(25)24-7-8-27-19-6-4-5-18(9-19)26-3/h4-6,9,17H,7-8,10-16H2,1-3H3,(H,24,25)/t17?,21-,22-,23?/m0/s1
InChIKeyUGJGIKFXVGAJHU-YCVWAYHFSA-N
XLogP4.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxyphenoxy)ethyl]-3-phenoxypropanamide
CID 113099798
N-[2-(3-methoxyphenoxy)ethyl]-3-methylbutanamide
CID 113099793
N-[2-(3-methoxyphenoxy)ethyl]-2-(4-methoxyphenyl)acetamide
CID 46399940
(3S)-N-[2-(3-methoxyphenoxy)ethyl]pyrrolidine-3-carboxamide
CID 124687672
N-[3-(3-methoxyphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119797678
2-(cyclopropylmethylamino)-N-[3-(3-methoxyphenoxy)propyl]acetamide
CID 119797671
N-[2-(3-methoxyphenoxy)ethyl]adamantane-2-carboxamide
CID 46399859
2-(3,5-dimethyl-1-adamantyl)-N-(3-hydroxybutyl)acetamide
CID 79989463
2-(2,6-dichlorophenyl)-N-[2-(3-methoxyphenoxy)ethyl]acetamide
CID 46449388
N-[2-(3-methoxyphenoxy)ethyl]-2-(4-methylphenoxy)acetamide
CID 113099802
2-(1-adamantyl)-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 17381712
3-(cyclohexylcarbamoylamino)-N-[2-(3-methoxyphenoxy)ethyl]propanamide
CID 46413738

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide?
The IUPAC name of 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide (CID 98079939) is 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide is COc1cccc(OCCNC(=O)CC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c1.
What is the InChIKey of 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide?
The InChIKey is UGJGIKFXVGAJHU-YCVWAYHFSA-N. The full InChI is InChI=1S/C23H33NO3/c1-21-10-17-11-22(2,14-21)16-23(12-17,15-21)13-20(25)24-7-8-27-19-6-4-5-18(9-19)26-3/h4-6,9,17H,7-8,10-16H2,1-3H3,(H,24,25)/t17?,21-,22-,23?/m0/s1.
What are the key properties of 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide?
2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide has a molecular weight of 371.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-dimethyl-1-adamantyl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide is sourced from PubChem (CID 98079939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).