N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide

C23H36N2O2 — CID 110130244

IUPACN-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)[C@@H]1CCO[C@H](c2ccc(CN(C)C3CCCCC3)cc2)C1
InChIInChI=1S/C23H36N2O2/c1-4-25(18(2)26)22-14-15-27-23(16-22)20-12-10-19(11-13-20)17-24(3)21-8-6-5-7-9-21/h10-13,21-23H,4-9,14-17H2,1-3H3/t22-,23+/m1/s1
InChIKeyCGTKDXCYEWHLDN-PKTZIBPZSA-N
MW372.55 g/mol
LogP4.54
Rot. Bonds6

About N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide

N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide (PubChem CID 110130244) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide
PubChem CID110130244
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC NameN-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)[C@@H]1CCO[C@H](c2ccc(CN(C)C3CCCCC3)cc2)C1
InChIInChI=1S/C23H36N2O2/c1-4-25(18(2)26)22-14-15-27-23(16-22)20-12-10-19(11-13-20)17-24(3)21-8-6-5-7-9-21/h10-13,21-23H,4-9,14-17H2,1-3H3/t22-,23+/m1/s1
InChIKeyCGTKDXCYEWHLDN-PKTZIBPZSA-N
XLogP4.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide?
The IUPAC name of N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide (CID 110130244) is N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide.
What is the SMILES notation for N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide?
The canonical SMILES for N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide is CCN(C(C)=O)[C@@H]1CCO[C@H](c2ccc(CN(C)C3CCCCC3)cc2)C1.
What is the InChIKey of N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide?
The InChIKey is CGTKDXCYEWHLDN-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-4-25(18(2)26)22-14-15-27-23(16-22)20-12-10-19(11-13-20)17-24(3)21-8-6-5-7-9-21/h10-13,21-23H,4-9,14-17H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide?
N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide has a molecular weight of 372.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]oxan-4-yl]-N-ethylacetamide is sourced from PubChem (CID 110130244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).