N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine

C22H27FN2O3 — CID 19079030

IUPACN-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine
SMILESCOc1ccccc1N1CCC(CNCC2COc3cccc(F)c3O2)CC1
InChIInChI=1S/C22H27FN2O3/c1-26-20-7-3-2-6-19(20)25-11-9-16(10-12-25)13-24-14-17-15-27-21-8-4-5-18(23)22(21)28-17/h2-8,16-17,24H,9-15H2,1H3
InChIKeyMVTOIWYCUADBKD-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.48
Rot. Bonds6

About N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine

N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine (PubChem CID 19079030) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine
PubChem CID19079030
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC NameN-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine
SMILESCOc1ccccc1N1CCC(CNCC2COc3cccc(F)c3O2)CC1
InChIInChI=1S/C22H27FN2O3/c1-26-20-7-3-2-6-19(20)25-11-9-16(10-12-25)13-24-14-17-15-27-21-8-4-5-18(23)22(21)28-17/h2-8,16-17,24H,9-15H2,1H3
InChIKeyMVTOIWYCUADBKD-UHFFFAOYSA-N
XLogP3.48
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine (CID 19079030) is N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine is COc1ccccc1N1CCC(CNCC2COc3cccc(F)c3O2)CC1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine?
The InChIKey is MVTOIWYCUADBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-26-20-7-3-2-6-19(20)25-11-9-16(10-12-25)13-24-14-17-15-27-21-8-4-5-18(23)22(21)28-17/h2-8,16-17,24H,9-15H2,1H3.
What are the key properties of N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine?
N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine has a molecular weight of 386.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 19079030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).