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

C17H17NO3 — CID 41291682

IUPAC(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C17H17NO3/c1-11-6-5-7-13(10-11)18-17(19)16-12(2)20-14-8-3-4-9-15(14)21-16/h3-10,12,16H,1-2H3,(H,18,19)/t12-,16-/m0/s1
InChIKeyQLCIRXHKIHJKMI-LRDDRELGSA-N
MW283.33 g/mol
LogP3.16
Rot. Bonds2

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

(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41291682) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41291682
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C17H17NO3/c1-11-6-5-7-13(10-11)18-17(19)16-12(2)20-14-8-3-4-9-15(14)21-16/h3-10,12,16H,1-2H3,(H,18,19)/t12-,16-/m0/s1
InChIKeyQLCIRXHKIHJKMI-LRDDRELGSA-N
XLogP3.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97310718
(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 26124952
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51641523
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93235059
N-[3-(cyclopropylsulfamoyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51296179
2-[[3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240871
(2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136804360
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2902385
N-(4-ethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18142469

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41291682) is (2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1.
What is the InChIKey of (2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QLCIRXHKIHJKMI-LRDDRELGSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-6-5-7-13(10-11)18-17(19)16-12(2)20-14-8-3-4-9-15(14)21-16/h3-10,12,16H,1-2H3,(H,18,19)/t12-,16-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41291682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).