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

C29H31FN2O4 — CID 45217106

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2ccccc2F)C1
InChIInChI=1S/C29H31FN2O4/c1-20-5-4-12-32(16-20)17-24-13-21(22-9-11-27-28(14-22)36-19-35-27)8-10-26(24)34-18-29(33)31-15-23-6-2-3-7-25(23)30/h2-3,6-11,13-14,20H,4-5,12,15-19H2,1H3,(H,31,33)
InChIKeyWRNZSXLXMIAINJ-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.15
Rot. Bonds8

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

2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 45217106) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID45217106
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2ccccc2F)C1
InChIInChI=1S/C29H31FN2O4/c1-20-5-4-12-32(16-20)17-24-13-21(22-9-11-27-28(14-22)36-19-35-27)8-10-26(24)34-18-29(33)31-15-23-6-2-3-7-25(23)30/h2-3,6-11,13-14,20H,4-5,12,15-19H2,1H3,(H,31,33)
InChIKeyWRNZSXLXMIAINJ-UHFFFAOYSA-N
XLogP5.15
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide (CID 45217106) is 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide is CC1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2ccccc2F)C1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is WRNZSXLXMIAINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-20-5-4-12-32(16-20)17-24-13-21(22-9-11-27-28(14-22)36-19-35-27)8-10-26(24)34-18-29(33)31-15-23-6-2-3-7-25(23)30/h2-3,6-11,13-14,20H,4-5,12,15-19H2,1H3,(H,31,33).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide?
2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 490.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 45217106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).