N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C15H19NO3 — CID 17477332

IUPACN-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1=COCCO1
InChIInChI=1S/C15H19NO3/c1-15(2,3)11-6-4-5-7-12(11)16-14(17)13-10-18-8-9-19-13/h4-7,10H,8-9H2,1-3H3,(H,16,17)
InChIKeyKTTCEBHODVETPY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.81
Rot. Bonds2

About N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 17477332) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID17477332
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC NameN-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1=COCCO1
InChIInChI=1S/C15H19NO3/c1-15(2,3)11-6-4-5-7-12(11)16-14(17)13-10-18-8-9-19-13/h4-7,10H,8-9H2,1-3H3,(H,16,17)
InChIKeyKTTCEBHODVETPY-UHFFFAOYSA-N
XLogP2.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 17477332) is N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is CC(C)(C)c1ccccc1NC(=O)C1=COCCO1.
What is the InChIKey of N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is KTTCEBHODVETPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)11-6-4-5-7-12(11)16-14(17)13-10-18-8-9-19-13/h4-7,10H,8-9H2,1-3H3,(H,16,17).
What are the key properties of N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 261.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 17477332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).