(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H19NO3 — CID 51641523

IUPAC(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C18H19NO3/c1-11-8-9-12(2)14(10-11)19-18(20)17-13(3)21-15-6-4-5-7-16(15)22-17/h4-10,13,17H,1-3H3,(H,19,20)/t13-,17-/m0/s1
InChIKeySISMRHFHHXUFLW-GUYCJALGSA-N
MW297.35 g/mol
LogP3.47
Rot. Bonds2

About (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51641523) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51641523
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C18H19NO3/c1-11-8-9-12(2)14(10-11)19-18(20)17-13(3)21-15-6-4-5-7-16(15)22-17/h4-10,13,17H,1-3H3,(H,19,20)/t13-,17-/m0/s1
InChIKeySISMRHFHHXUFLW-GUYCJALGSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682
(2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93239792
(2S,3R)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008387
2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
CID 2991809
2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7246501
(2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7379074
2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63819901
(2S,3R)-N-(2,6-diethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41077204
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46665709
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55480653
2-methyl-N-[2-(3-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43041216
N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51641523) is (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(C)c(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1.
What is the InChIKey of (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SISMRHFHHXUFLW-GUYCJALGSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-8-9-12(2)14(10-11)19-18(20)17-13(3)21-15-6-4-5-7-16(15)22-17/h4-10,13,17H,1-3H3,(H,19,20)/t13-,17-/m0/s1.
What are the key properties of (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51641523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).