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N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide

C20H22FN3O3 — CID 113107431

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O3/c21-17-4-2-1-3-15(17)14-23-7-9-24(10-8-23)20(25)22-16-5-6-18-19(13-16)27-12-11-26-18/h1-6,13H,7-12,14H2,(H,22,25)
InChIKeyHUHCNSBGBZYTOD-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.95
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 113107431) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID113107431
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O3/c21-17-4-2-1-3-15(17)14-23-7-9-24(10-8-23)20(25)22-16-5-6-18-19(13-16)27-12-11-26-18/h1-6,13H,7-12,14H2,(H,22,25)
InChIKeyHUHCNSBGBZYTOD-UHFFFAOYSA-N
XLogP2.95
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide (CID 113107431) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is HUHCNSBGBZYTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-17-4-2-1-3-15(17)14-23-7-9-24(10-8-23)20(25)22-16-5-6-18-19(13-16)27-12-11-26-18/h1-6,13H,7-12,14H2,(H,22,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 113107431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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