N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide

C13H13NO3 — CID 47176741

IUPACN-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
SMILESC#Cc1cccc(NC(=O)C2COCCO2)c1
InChIInChI=1S/C13H13NO3/c1-2-10-4-3-5-11(8-10)14-13(15)12-9-16-6-7-17-12/h1,3-5,8,12H,6-7,9H2,(H,14,15)
InChIKeyYZVOXDDXQBUOPC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.02
Rot. Bonds2

About N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide

N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide (PubChem CID 47176741) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
PubChem CID47176741
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC NameN-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
SMILESC#Cc1cccc(NC(=O)C2COCCO2)c1
InChIInChI=1S/C13H13NO3/c1-2-10-4-3-5-11(8-10)14-13(15)12-9-16-6-7-17-12/h1,3-5,8,12H,6-7,9H2,(H,14,15)
InChIKeyYZVOXDDXQBUOPC-UHFFFAOYSA-N
XLogP1.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
N-[3-[(3-ethynylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42884379
N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide
CID 43662818
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
2-ethyl-N-(3-ethynylphenyl)oxolane-3-carboxamide
CID 114104398
N-(3-chloro-4-hydroxyphenyl)-1,4-dioxane-2-carboxamide
CID 64788498
N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 55110602
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide
CID 49169137
(1R,4R)-3-[(3-ethynylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 24987817
4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide
CID 79527469
(2S)-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 94130346

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide (CID 47176741) is N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide is C#Cc1cccc(NC(=O)C2COCCO2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide?
The InChIKey is YZVOXDDXQBUOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-10-4-3-5-11(8-10)14-13(15)12-9-16-6-7-17-12/h1,3-5,8,12H,6-7,9H2,(H,14,15).
What are the key properties of N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide?
N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 47176741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).