(2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H20N2O5 — CID 97105705

IUPAC(2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCOc1ccccc1C(N)=O
InChIInChI=1S/C21H20N2O5/c1-14-19(28-18-11-5-4-10-17(18)27-14)21(25)23-12-6-7-13-26-16-9-3-2-8-15(16)20(22)24/h2-5,8-11,14,19H,12-13H2,1H3,(H2,22,24)(H,23,25)/t14-,19+/m0/s1
InChIKeyDBMVNMFQIQZJRG-IFXJQAMLSA-N
MW380.40 g/mol
LogP1.51
Rot. Bonds5

About (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97105705) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID97105705
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCOc1ccccc1C(N)=O
InChIInChI=1S/C21H20N2O5/c1-14-19(28-18-11-5-4-10-17(18)27-14)21(25)23-12-6-7-13-26-16-9-3-2-8-15(16)20(22)24/h2-5,8-11,14,19H,12-13H2,1H3,(H2,22,24)(H,23,25)/t14-,19+/m0/s1
InChIKeyDBMVNMFQIQZJRG-IFXJQAMLSA-N
XLogP1.51
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide
CID 71803227
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
2-but-2-ynoxybenzamide
CID 177469094
2-[4-(benzylcarbamoylamino)but-2-ynoxy]benzamide
CID 71803302
2-[4-[(2-thiophen-2-ylacetyl)amino]but-2-ynoxy]benzamide
CID 71803258
2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide
CID 90580556
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide
CID 133108504
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580583

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97105705) is (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCOc1ccccc1C(N)=O.
What is the InChIKey of (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DBMVNMFQIQZJRG-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-14-19(28-18-11-5-4-10-17(18)27-14)21(25)23-12-6-7-13-26-16-9-3-2-8-15(16)20(22)24/h2-5,8-11,14,19H,12-13H2,1H3,(H2,22,24)(H,23,25)/t14-,19+/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97105705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).