N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide

C17H24ClNO3 — CID 60621716

IUPACN-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide
SMILESCCC(CC)(CNC(=O)C1COCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3/c1-3-17(4-2,13-5-7-14(18)8-6-13)12-19-16(20)15-11-21-9-10-22-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyWCQQWWNYVNBDMB-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.93
Rot. Bonds6

About N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide

N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide (PubChem CID 60621716) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide
PubChem CID60621716
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC NameN-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide
SMILESCCC(CC)(CNC(=O)C1COCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3/c1-3-17(4-2,13-5-7-14(18)8-6-13)12-19-16(20)15-11-21-9-10-22-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyWCQQWWNYVNBDMB-UHFFFAOYSA-N
XLogP2.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide (CID 60621716) is N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide is CCC(CC)(CNC(=O)C1COCCO1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide?
The InChIKey is WCQQWWNYVNBDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-3-17(4-2,13-5-7-14(18)8-6-13)12-19-16(20)15-11-21-9-10-22-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide?
N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide has a molecular weight of 325.84 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-ethylbutyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 60621716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).