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

C20H23NO3 — CID 93239792

IUPAC(2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C20H23NO3/c1-12-9-10-13(2)16(11-12)14(3)21-20(22)19-15(4)23-17-7-5-6-8-18(17)24-19/h5-11,14-15,19H,1-4H3,(H,21,22)/t14-,15+,19+/m1/s1
InChIKeyBPHGFJRDSXFNGW-VCBZYWHSSA-N
MW325.41 g/mol
LogP3.71
Rot. Bonds3

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

(2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 93239792) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID93239792
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C20H23NO3/c1-12-9-10-13(2)16(11-12)14(3)21-20(22)19-15(4)23-17-7-5-6-8-18(17)24-19/h5-11,14-15,19H,1-4H3,(H,21,22)/t14-,15+,19+/m1/s1
InChIKeyBPHGFJRDSXFNGW-VCBZYWHSSA-N
XLogP3.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51284843
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51641523
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55890215
trans-(1S,2S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 11922406
N-[1-(2,5-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 6469818
trans-(1R,2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 124719319
(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid
CID 61136652
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574380
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574384
2-[1-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868401
(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682
(2S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020420

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 93239792) is (2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(C)c([C@@H](C)NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1.
What is the InChIKey of (2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BPHGFJRDSXFNGW-VCBZYWHSSA-N. The full InChI is InChI=1S/C20H23NO3/c1-12-9-10-13(2)16(11-12)14(3)21-20(22)19-15(4)23-17-7-5-6-8-18(17)24-19/h5-11,14-15,19H,1-4H3,(H,21,22)/t14-,15+,19+/m1/s1.
What are the key properties of (2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 93239792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).