2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C13H13NO3 — CID 46518816

IUPAC2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC#CCNC(=O)C1Oc2ccccc2OC1C
InChIInChI=1S/C13H13NO3/c1-3-8-14-13(15)12-9(2)16-10-6-4-5-7-11(10)17-12/h1,4-7,9,12H,8H2,2H3,(H,14,15)
InChIKeyLWWJSWYUYXFNIJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.96
Rot. Bonds2

About 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 46518816) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID46518816
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC#CCNC(=O)C1Oc2ccccc2OC1C
InChIInChI=1S/C13H13NO3/c1-3-8-14-13(15)12-9(2)16-10-6-4-5-7-11(10)17-12/h1,4-7,9,12H,8H2,2H3,(H,14,15)
InChIKeyLWWJSWYUYXFNIJ-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90549594
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90551675
(2S,3R)-N-[2-(ethylsulfonylamino)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38423536
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99773637
2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698339
2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid
CID 79468465
2-methyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46697570
5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125131790
(2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105705

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 46518816) is 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C#CCNC(=O)C1Oc2ccccc2OC1C.
What is the InChIKey of 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LWWJSWYUYXFNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-8-14-13(15)12-9(2)16-10-6-4-5-7-11(10)17-12/h1,4-7,9,12H,8H2,2H3,(H,14,15).
What are the key properties of 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 46518816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).