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

C27H37NO3 — CID 132766651

IUPAC4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide
SMILESCc1cc(C)cc(-c2cccc(CC3(C(=O)NC(C)(C)CC(C)O)CCOCC3)c2)c1
InChIInChI=1S/C27H37NO3/c1-19-13-20(2)15-24(14-19)23-8-6-7-22(16-23)18-27(9-11-31-12-10-27)25(30)28-26(4,5)17-21(3)29/h6-8,13-16,21,29H,9-12,17-18H2,1-5H3,(H,28,30)
InChIKeyDYDLEUHBDHLKAO-UHFFFAOYSA-N
MW423.60 g/mol
LogP4.98
Rot. Bonds7

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

4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide (PubChem CID 132766651) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide
PubChem CID132766651
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide
SMILESCc1cc(C)cc(-c2cccc(CC3(C(=O)NC(C)(C)CC(C)O)CCOCC3)c2)c1
InChIInChI=1S/C27H37NO3/c1-19-13-20(2)15-24(14-19)23-8-6-7-22(16-23)18-27(9-11-31-12-10-27)25(30)28-26(4,5)17-21(3)29/h6-8,13-16,21,29H,9-12,17-18H2,1-5H3,(H,28,30)
InChIKeyDYDLEUHBDHLKAO-UHFFFAOYSA-N
XLogP4.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455278
4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide
CID 110085030
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-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083112
4-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-[(2R)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 124940484
N-[(2R)-1-hydroxypropan-2-yl]-4-[[3-(4-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 124938713
N-[(2R)-1-methoxypropan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124952155
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124958697
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129453555
N-butan-2-yl-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082331
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide
CID 129457123

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide?
The IUPAC name of 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide (CID 132766651) is 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide is Cc1cc(C)cc(-c2cccc(CC3(C(=O)NC(C)(C)CC(C)O)CCOCC3)c2)c1.
What is the InChIKey of 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide?
The InChIKey is DYDLEUHBDHLKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-19-13-20(2)15-24(14-19)23-8-6-7-22(16-23)18-27(9-11-31-12-10-27)25(30)28-26(4,5)17-21(3)29/h6-8,13-16,21,29H,9-12,17-18H2,1-5H3,(H,28,30).
What are the key properties of 4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide?
4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 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-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide is sourced from PubChem (CID 132766651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).