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

C27H29NO5 — CID 3137715

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(CCC(c2ccc3c(c2)OCO3)c2ccccc2OC)C(C)=O)cc1
InChIInChI=1S/C27H29NO5/c1-19(29)28(17-20-8-11-22(30-2)12-9-20)15-14-23(24-6-4-5-7-25(24)31-3)21-10-13-26-27(16-21)33-18-32-26/h4-13,16,23H,14-15,17-18H2,1-3H3
InChIKeyWBPFARVYPLNFMT-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.00
Rot. Bonds9

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

N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 3137715) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID3137715
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(CCC(c2ccc3c(c2)OCO3)c2ccccc2OC)C(C)=O)cc1
InChIInChI=1S/C27H29NO5/c1-19(29)28(17-20-8-11-22(30-2)12-9-20)15-14-23(24-6-4-5-7-25(24)31-3)21-10-13-26-27(16-21)33-18-32-26/h4-13,16,23H,14-15,17-18H2,1-3H3
InChIKeyWBPFARVYPLNFMT-UHFFFAOYSA-N
XLogP5.00
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 3137715) is N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(CCC(c2ccc3c(c2)OCO3)c2ccccc2OC)C(C)=O)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is WBPFARVYPLNFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-19(29)28(17-20-8-11-22(30-2)12-9-20)15-14-23(24-6-4-5-7-25(24)31-3)21-10-13-26-27(16-21)33-18-32-26/h4-13,16,23H,14-15,17-18H2,1-3H3.
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide?
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 447.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3137715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).