N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide

C24H23FN2O3 — CID 44534458

IUPACN-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN(Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23FN2O3/c1-17(28)26-22-9-4-19(5-10-22)14-27(13-18-2-7-21(25)8-3-18)15-20-6-11-23-24(12-20)30-16-29-23/h2-12H,13-16H2,1H3,(H,26,28)
InChIKeyXLMCTMUTHUJCHU-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.72
Rot. Bonds7

About N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide

N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide (PubChem CID 44534458) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide
PubChem CID44534458
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC NameN-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN(Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23FN2O3/c1-17(28)26-22-9-4-19(5-10-22)14-27(13-18-2-7-21(25)8-3-18)15-20-6-11-23-24(12-20)30-16-29-23/h2-12H,13-16H2,1H3,(H,26,28)
InChIKeyXLMCTMUTHUJCHU-UHFFFAOYSA-N
XLogP4.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide (CID 44534458) is N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN(Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide?
The InChIKey is XLMCTMUTHUJCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-17(28)26-22-9-4-19(5-10-22)14-27(13-18-2-7-21(25)8-3-18)15-20-6-11-23-24(12-20)30-16-29-23/h2-12H,13-16H2,1H3,(H,26,28).
What are the key properties of N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide?
N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide has a molecular weight of 406.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 44534458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).