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

C18H15NO3 — CID 97310718

IUPAC(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C18H15NO3/c1-3-13-7-6-8-14(11-13)19-18(20)17-12(2)21-15-9-4-5-10-16(15)22-17/h1,4-12,17H,2H3,(H,19,20)/t12-,17+/m0/s1
InChIKeyGJTKMENOJFIPKP-YVEFUNNKSA-N
MW293.32 g/mol
LogP2.83
Rot. Bonds2

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

(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97310718) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID97310718
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C18H15NO3/c1-3-13-7-6-8-14(11-13)19-18(20)17-12(2)21-15-9-4-5-10-16(15)22-17/h1,4-12,17H,2H3,(H,19,20)/t12-,17+/m0/s1
InChIKeyGJTKMENOJFIPKP-YVEFUNNKSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.83
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

(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682
(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
(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
2-[[3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240871
N-[3-(cyclopropylsulfamoyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51296179
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816
(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 26124952
N-(4-ethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18142469
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2902385
(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117211

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97310718) is (2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C#Cc1cccc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)c1.
What is the InChIKey of (2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GJTKMENOJFIPKP-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H15NO3/c1-3-13-7-6-8-14(11-13)19-18(20)17-12(2)21-15-9-4-5-10-16(15)22-17/h1,4-12,17H,2H3,(H,19,20)/t12-,17+/m0/s1.
What are the key properties of (2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 293.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97310718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).