2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide

C20H25NO6 — CID 170058578

IUPAC2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide
SMILESCOc1ccc(CCCc2cccc(OCC(=O)NCOO)c2)cc1OC
InChIInChI=1S/C20H25NO6/c1-24-18-10-9-16(12-19(18)25-2)6-3-5-15-7-4-8-17(11-15)26-13-20(22)21-14-27-23/h4,7-12,23H,3,5-6,13-14H2,1-2H3,(H,21,22)
InChIKeyNHNHUQUOWIOVNI-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.82
Rot. Bonds11

About 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide

2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide (PubChem CID 170058578) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide
PubChem CID170058578
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide
SMILESCOc1ccc(CCCc2cccc(OCC(=O)NCOO)c2)cc1OC
InChIInChI=1S/C20H25NO6/c1-24-18-10-9-16(12-19(18)25-2)6-3-5-15-7-4-8-17(11-15)26-13-20(22)21-14-27-23/h4,7-12,23H,3,5-6,13-14H2,1-2H3,(H,21,22)
InChIKeyNHNHUQUOWIOVNI-UHFFFAOYSA-N
XLogP2.82
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-iodophenoxy)acetamide
CID 34578953
2-(3-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2707667
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
3-(3,4-dimethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 38019787
(2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate
CID 167253591
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
2-(3,4-dimethoxyphenyl)-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 7808998
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853
2-(4-methoxyphenoxy)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 95172596
2-[3-[3-(2-hydroxy-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719095
N-[3-(3-methoxyphenyl)propyl]-2-(3-methylphenoxy)acetamide
CID 95172598
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide?
The IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide (CID 170058578) is 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide.
What is the SMILES notation for 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide?
The canonical SMILES for 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide is COc1ccc(CCCc2cccc(OCC(=O)NCOO)c2)cc1OC.
What is the InChIKey of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide?
The InChIKey is NHNHUQUOWIOVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-24-18-10-9-16(12-19(18)25-2)6-3-5-15-7-4-8-17(11-15)26-13-20(22)21-14-27-23/h4,7-12,23H,3,5-6,13-14H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide?
2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide has a molecular weight of 375.42 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide is sourced from PubChem (CID 170058578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).