N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide

C26H26FNO3 — CID 2921626

IUPACN-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F
InChIInChI=1S/C26H26FNO3/c1-19(29)28(17-23-9-5-6-10-24(23)27)14-13-22(15-20-7-3-2-4-8-20)21-11-12-25-26(16-21)31-18-30-25/h2-12,16,22H,13-15,17-18H2,1H3
InChIKeyXJUMSEONBAMVST-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.32
Rot. Bonds8

About N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide

N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 2921626) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID2921626
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F
InChIInChI=1S/C26H26FNO3/c1-19(29)28(17-23-9-5-6-10-24(23)27)14-13-22(15-20-7-3-2-4-8-20)21-11-12-25-26(16-21)31-18-30-25/h2-12,16,22H,13-15,17-18H2,1H3
InChIKeyXJUMSEONBAMVST-UHFFFAOYSA-N
XLogP5.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide (CID 2921626) is N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide is CC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is XJUMSEONBAMVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3/c1-19(29)28(17-23-9-5-6-10-24(23)27)14-13-22(15-20-7-3-2-4-8-20)21-11-12-25-26(16-21)31-18-30-25/h2-12,16,22H,13-15,17-18H2,1H3.
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide?
N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 419.50 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 2921626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).