N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C25H21FN2O4 — CID 55992039

IUPACN-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)cc2c1OCCO2
InChIInChI=1S/C25H21FN2O4/c1-30-22-12-20(13-23-24(22)32-10-9-31-23)25(29)28(16-19-3-2-4-21(26)11-19)15-18-7-5-17(14-27)6-8-18/h2-8,11-13H,9-10,15-16H2,1H3
InChIKeyPKVQWZQNMUPDDP-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.32
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55992039) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55992039
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)cc2c1OCCO2
InChIInChI=1S/C25H21FN2O4/c1-30-22-12-20(13-23-24(22)32-10-9-31-23)25(29)28(16-19-3-2-4-21(26)11-19)15-18-7-5-17(14-27)6-8-18/h2-8,11-13H,9-10,15-16H2,1H3
InChIKeyPKVQWZQNMUPDDP-UHFFFAOYSA-N
XLogP4.32
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55992810
4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 55987376
3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 55993585
5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24544796
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55594674
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
N-cyclopropyl-5-methoxy-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9479276
2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 55986354
N-[1-(4-fluorophenyl)ethyl]-5-methoxy-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17413559
4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
CID 56525604
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066972
2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 55986734

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55992039) is N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)cc2c1OCCO2.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is PKVQWZQNMUPDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-30-22-12-20(13-23-24(22)32-10-9-31-23)25(29)28(16-19-3-2-4-21(26)11-19)15-18-7-5-17(14-27)6-8-18/h2-8,11-13H,9-10,15-16H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55992039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).