N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide

C20H32N2O3 — CID 91843262

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide
SMILESCc1ccc(C)c(C(C)NC(=O)CN(C)CC2(CO)CCOCC2)c1
InChIInChI=1S/C20H32N2O3/c1-15-5-6-16(2)18(11-15)17(3)21-19(24)12-22(4)13-20(14-23)7-9-25-10-8-20/h5-6,11,17,23H,7-10,12-14H2,1-4H3,(H,21,24)
InChIKeyXFKIIYAIRTUBBK-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.20
Rot. Bonds7

About N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide

N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide (PubChem CID 91843262) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide
PubChem CID91843262
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide
SMILESCc1ccc(C)c(C(C)NC(=O)CN(C)CC2(CO)CCOCC2)c1
InChIInChI=1S/C20H32N2O3/c1-15-5-6-16(2)18(11-15)17(3)21-19(24)12-22(4)13-20(14-23)7-9-25-10-8-20/h5-6,11,17,23H,7-10,12-14H2,1-4H3,(H,21,24)
InChIKeyXFKIIYAIRTUBBK-UHFFFAOYSA-N
XLogP2.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide (CID 91843262) is N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide.
What is the SMILES notation for N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide is Cc1ccc(C)c(C(C)NC(=O)CN(C)CC2(CO)CCOCC2)c1.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide?
The InChIKey is XFKIIYAIRTUBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15-5-6-16(2)18(11-15)17(3)21-19(24)12-22(4)13-20(14-23)7-9-25-10-8-20/h5-6,11,17,23H,7-10,12-14H2,1-4H3,(H,21,24).
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide?
N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide has a molecular weight of 348.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylphenyl)ethyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 91843262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).