N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide

C25H32N2O3 — CID 129455278

IUPACN-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCC(=O)NCCNC(=O)C1(Cc2cccc(-c3cc(C)cc(C)c3)c2)CCOCC1
InChIInChI=1S/C25H32N2O3/c1-18-13-19(2)15-23(14-18)22-6-4-5-21(16-22)17-25(7-11-30-12-8-25)24(29)27-10-9-26-20(3)28/h4-6,13-16H,7-12,17H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyHULBNFRJFHIGNG-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.56
Rot. Bonds7

About N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide

N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 129455278) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
PubChem CID129455278
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCC(=O)NCCNC(=O)C1(Cc2cccc(-c3cc(C)cc(C)c3)c2)CCOCC1
InChIInChI=1S/C25H32N2O3/c1-18-13-19(2)15-23(14-18)22-6-4-5-21(16-22)17-25(7-11-30-12-8-25)24(29)27-10-9-26-20(3)28/h4-6,13-16H,7-12,17H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyHULBNFRJFHIGNG-UHFFFAOYSA-N
XLogP3.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide
CID 110085030
4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide
CID 132766651
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082374
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
N-(2-morpholin-4-ylethyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110088142
N-(2-methoxyethyl)-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 95805201
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455362
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110075872
N-(2-hydroxypropyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110083079
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124938700
N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110087861
N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083112

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide (CID 129455278) is N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide is CC(=O)NCCNC(=O)C1(Cc2cccc(-c3cc(C)cc(C)c3)c2)CCOCC1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is HULBNFRJFHIGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18-13-19(2)15-23(14-18)22-6-4-5-21(16-22)17-25(7-11-30-12-8-25)24(29)27-10-9-26-20(3)28/h4-6,13-16H,7-12,17H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide?
N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 129455278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).