N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H24N2O4 — CID 45224339

IUPACN-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C26H24N2O4/c1-2-3-15-30-22-12-10-20(11-13-22)17-28(18-21-7-6-14-27-16-21)26(29)25-19-31-23-8-4-5-9-24(23)32-25/h4-14,16,25H,15,17-19H2,1H3
InChIKeyFKQOAUOKCBWQGG-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.85
Rot. Bonds7

About N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 45224339) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID45224339
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC NameN-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C26H24N2O4/c1-2-3-15-30-22-12-10-20(11-13-22)17-28(18-21-7-6-14-27-16-21)26(29)25-19-31-23-8-4-5-9-24(23)32-25/h4-14,16,25H,15,17-19H2,1H3
InChIKeyFKQOAUOKCBWQGG-UHFFFAOYSA-N
XLogP3.85
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-but-2-ynoxyphenyl)methyl]-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 42429960
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4583123
(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42480447
N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 42277782
(3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40775114
(3R)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40996160
(3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40996159
N-(pyridin-3-ylmethoxy)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 154863799
N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134054803
N-benzyl-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18830920
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 652853
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174225

Frequently Asked Questions

What is the IUPAC name of N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 45224339) is N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FKQOAUOKCBWQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-2-3-15-30-22-12-10-20(11-13-22)17-28(18-21-7-6-14-27-16-21)26(29)25-19-31-23-8-4-5-9-24(23)32-25/h4-14,16,25H,15,17-19H2,1H3.
What are the key properties of N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 45224339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).