2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide

C28H32N2O5 — CID 45212521

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCC1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N(C)Cc2ccco2)C1
InChIInChI=1S/C28H32N2O5/c1-20-5-3-11-30(15-20)16-23-13-21(22-8-10-26-27(14-22)35-19-34-26)7-9-25(23)33-18-28(31)29(2)17-24-6-4-12-32-24/h4,6-10,12-14,20H,3,5,11,15-19H2,1-2H3
InChIKeyCQIGFPWGNLYHHF-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.94
Rot. Bonds8

About 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide

2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide (PubChem CID 45212521) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide
PubChem CID45212521
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCC1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N(C)Cc2ccco2)C1
InChIInChI=1S/C28H32N2O5/c1-20-5-3-11-30(15-20)16-23-13-21(22-8-10-26-27(14-22)35-19-34-26)7-9-25(23)33-18-28(31)29(2)17-24-6-4-12-32-24/h4,6-10,12-14,20H,3,5,11,15-19H2,1-2H3
InChIKeyCQIGFPWGNLYHHF-UHFFFAOYSA-N
XLogP4.94
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(furan-2-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide (CID 45212521) is 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide is CC1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N(C)Cc2ccco2)C1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide?
The InChIKey is CQIGFPWGNLYHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-20-5-3-11-30(15-20)16-23-13-21(22-8-10-26-27(14-22)35-19-34-26)7-9-25(23)33-18-28(31)29(2)17-24-6-4-12-32-24/h4,6-10,12-14,20H,3,5,11,15-19H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide?
2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide has a molecular weight of 476.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(furan-2-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 45212521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).