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

C25H33NO3 — CID 110085030

IUPAC4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide
SMILESCOCCCNC(=O)C1(Cc2cccc(-c3cc(C)cc(C)c3)c2)CCOCC1
InChIInChI=1S/C25H33NO3/c1-19-14-20(2)16-23(15-19)22-7-4-6-21(17-22)18-25(8-12-29-13-9-25)24(27)26-10-5-11-28-3/h4,6-7,14-17H,5,8-13,18H2,1-3H3,(H,26,27)
InChIKeyMMDNDCZOHZDLTN-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.46
Rot. Bonds8

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

4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide (PubChem CID 110085030) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide
PubChem CID110085030
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide
SMILESCOCCCNC(=O)C1(Cc2cccc(-c3cc(C)cc(C)c3)c2)CCOCC1
InChIInChI=1S/C25H33NO3/c1-19-14-20(2)16-23(15-19)22-7-4-6-21(17-22)18-25(8-12-29-13-9-25)24(27)26-10-5-11-28-3/h4,6-7,14-17H,5,8-13,18H2,1-3H3,(H,26,27)
InChIKeyMMDNDCZOHZDLTN-UHFFFAOYSA-N
XLogP4.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.46
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-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455278
N-(2-methoxyethyl)-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 95805201
N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110087861
4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide
CID 132766651
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110075872
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082374
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
CID 110075870
4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 129454122
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
N-[(2R)-1-methoxypropan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124952155
N-ethyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082361
N-(2-morpholin-4-ylethyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110088142

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide?
The IUPAC name of 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide (CID 110085030) is 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide is COCCCNC(=O)C1(Cc2cccc(-c3cc(C)cc(C)c3)c2)CCOCC1.
What is the InChIKey of 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide?
The InChIKey is MMDNDCZOHZDLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-19-14-20(2)16-23(15-19)22-7-4-6-21(17-22)18-25(8-12-29-13-9-25)24(27)26-10-5-11-28-3/h4,6-7,14-17H,5,8-13,18H2,1-3H3,(H,26,27).
What are the key properties of 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide?
4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide has a molecular weight of 395.54 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide is sourced from PubChem (CID 110085030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).