N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide

C15H26N2O3 — CID 22855752

IUPACN-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)C[C@H]1C[C@@H](CC#N)OC(C)(C)O1
InChIInChI=1S/C15H26N2O3/c1-5-6-9-17(4)14(18)11-13-10-12(7-8-16)19-15(2,3)20-13/h12-13H,5-7,9-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyQIJBTYYXXHWIAQ-CHWSQXEVSA-N
MW282.38 g/mol
LogP2.46
Rot. Bonds6

About N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide

N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide (PubChem CID 22855752) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide
PubChem CID22855752
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC NameN-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)C[C@H]1C[C@@H](CC#N)OC(C)(C)O1
InChIInChI=1S/C15H26N2O3/c1-5-6-9-17(4)14(18)11-13-10-12(7-8-16)19-15(2,3)20-13/h12-13H,5-7,9-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyQIJBTYYXXHWIAQ-CHWSQXEVSA-N
XLogP2.46
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide?
The IUPAC name of N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide (CID 22855752) is N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide?
The canonical SMILES for N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide is CCCCN(C)C(=O)C[C@H]1C[C@@H](CC#N)OC(C)(C)O1.
What is the InChIKey of N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide?
The InChIKey is QIJBTYYXXHWIAQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-5-6-9-17(4)14(18)11-13-10-12(7-8-16)19-15(2,3)20-13/h12-13H,5-7,9-11H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide?
N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide has a molecular weight of 282.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-methylacetamide is sourced from PubChem (CID 22855752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).