4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide

C27H35NO3 — CID 110222681

IUPAC4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide
SMILESCc1ccc(-c2ccccc2CC2(C(=O)NCC3CCCOC3)CCOCC2)c(C)c1
InChIInChI=1S/C27H35NO3/c1-20-9-10-24(21(2)16-20)25-8-4-3-7-23(25)17-27(11-14-30-15-12-27)26(29)28-18-22-6-5-13-31-19-22/h3-4,7-10,16,22H,5-6,11-15,17-19H2,1-2H3,(H,28,29)
InChIKeySTLHWGPQFTUIJT-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.85
Rot. Bonds6

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

4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide (PubChem CID 110222681) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide
PubChem CID110222681
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide
SMILESCc1ccc(-c2ccccc2CC2(C(=O)NCC3CCCOC3)CCOCC2)c(C)c1
InChIInChI=1S/C27H35NO3/c1-20-9-10-24(21(2)16-20)25-8-4-3-7-23(25)17-27(11-14-30-15-12-27)26(29)28-18-22-6-5-13-31-19-22/h3-4,7-10,16,22H,5-6,11-15,17-19H2,1-2H3,(H,28,29)
InChIKeySTLHWGPQFTUIJT-UHFFFAOYSA-N
XLogP4.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide?
The IUPAC name of 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide (CID 110222681) is 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide?
The canonical SMILES for 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide is Cc1ccc(-c2ccccc2CC2(C(=O)NCC3CCCOC3)CCOCC2)c(C)c1.
What is the InChIKey of 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide?
The InChIKey is STLHWGPQFTUIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-20-9-10-24(21(2)16-20)25-8-4-3-7-23(25)17-27(11-14-30-15-12-27)26(29)28-18-22-6-5-13-31-19-22/h3-4,7-10,16,22H,5-6,11-15,17-19H2,1-2H3,(H,28,29).
What are the key properties of 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide?
4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide has a molecular weight of 421.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide is sourced from PubChem (CID 110222681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).