N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C20H23FN2O5 — CID 3056234

IUPACN-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCOc1ccc(C(=O)NCC(O)CN(C)c2ccc(F)cc2)c2c1OCCO2
InChIInChI=1S/C20H23FN2O5/c1-23(14-5-3-13(21)4-6-14)12-15(24)11-22-20(25)16-7-8-17(26-2)19-18(16)27-9-10-28-19/h3-8,15,24H,9-12H2,1-2H3,(H,22,25)
InChIKeyVQRVFXGUXAMORU-UHFFFAOYSA-N
MW390.41 g/mol
LogP1.83
Rot. Bonds7

About N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide

N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 3056234) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID3056234
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCOc1ccc(C(=O)NCC(O)CN(C)c2ccc(F)cc2)c2c1OCCO2
InChIInChI=1S/C20H23FN2O5/c1-23(14-5-3-13(21)4-6-14)12-15(24)11-22-20(25)16-7-8-17(26-2)19-18(16)27-9-10-28-19/h3-8,15,24H,9-12H2,1-2H3,(H,22,25)
InChIKeyVQRVFXGUXAMORU-UHFFFAOYSA-N
XLogP1.83
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 3056234) is N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is COc1ccc(C(=O)NCC(O)CN(C)c2ccc(F)cc2)c2c1OCCO2.
What is the InChIKey of N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is VQRVFXGUXAMORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-23(14-5-3-13(21)4-6-14)12-15(24)11-22-20(25)16-7-8-17(26-2)19-18(16)27-9-10-28-19/h3-8,15,24H,9-12H2,1-2H3,(H,22,25).
What are the key properties of N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluoro-N-methylanilino)-2-hydroxypropyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 3056234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).