4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide

C27H36N2O2 — CID 92556110

IUPAC4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide
SMILESCc1ccc(-c2ccccc2CC2(C(=O)NC3CCN(C)CC3)CCOCC2)c(C)c1
InChIInChI=1S/C27H36N2O2/c1-20-8-9-24(21(2)18-20)25-7-5-4-6-22(25)19-27(12-16-31-17-13-27)26(30)28-23-10-14-29(3)15-11-23/h4-9,18,23H,10-17,19H2,1-3H3,(H,28,30)
InChIKeyCKZSKTABDOJKAX-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.52
Rot. Bonds5

About 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide

4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide (PubChem CID 92556110) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide
PubChem CID92556110
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide
SMILESCc1ccc(-c2ccccc2CC2(C(=O)NC3CCN(C)CC3)CCOCC2)c(C)c1
InChIInChI=1S/C27H36N2O2/c1-20-8-9-24(21(2)18-20)25-7-5-4-6-22(25)19-27(12-16-31-17-13-27)26(30)28-23-10-14-29(3)15-11-23/h4-9,18,23H,10-17,19H2,1-3H3,(H,28,30)
InChIKeyCKZSKTABDOJKAX-UHFFFAOYSA-N
XLogP4.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.52
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-(1-methylpiperidin-4-yl)oxane-4-carboxamide?
The IUPAC name of 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide (CID 92556110) is 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide?
The canonical SMILES for 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide is Cc1ccc(-c2ccccc2CC2(C(=O)NC3CCN(C)CC3)CCOCC2)c(C)c1.
What is the InChIKey of 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide?
The InChIKey is CKZSKTABDOJKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-20-8-9-24(21(2)18-20)25-7-5-4-6-22(25)19-27(12-16-31-17-13-27)26(30)28-23-10-14-29(3)15-11-23/h4-9,18,23H,10-17,19H2,1-3H3,(H,28,30).
What are the key properties of 4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide?
4-[[2-(2,4-dimethylphenyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)oxane-4-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 4.52, 5 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-(1-methylpiperidin-4-yl)oxane-4-carboxamide is sourced from PubChem (CID 92556110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).