ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate

C22H26N2O7 — CID 51961679

IUPACethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc([C@H](C)NC(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H26N2O7/c1-4-28-21(25)12-29-17-8-6-16(10-19(17)27-3)14(2)24-22(26)23-11-15-5-7-18-20(9-15)31-13-30-18/h5-10,14H,4,11-13H2,1-3H3,(H2,23,24,26)/t14-/m0/s1
InChIKeyLUPLFKBVDGSXLW-AWEZNQCLSA-N
MW430.46 g/mol
LogP2.93
Rot. Bonds9

About ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate (PubChem CID 51961679) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate
PubChem CID51961679
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Nameethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc([C@H](C)NC(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H26N2O7/c1-4-28-21(25)12-29-17-8-6-16(10-19(17)27-3)14(2)24-22(26)23-11-15-5-7-18-20(9-15)31-13-30-18/h5-10,14H,4,11-13H2,1-3H3,(H2,23,24,26)/t14-/m0/s1
InChIKeyLUPLFKBVDGSXLW-AWEZNQCLSA-N
XLogP2.93
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613624
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 110769403
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844542
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea
CID 52512412
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate (CID 51961679) is ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc([C@H](C)NC(=O)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate?
The InChIKey is LUPLFKBVDGSXLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-4-28-21(25)12-29-17-8-6-16(10-19(17)27-3)14(2)24-22(26)23-11-15-5-7-18-20(9-15)31-13-30-18/h5-10,14H,4,11-13H2,1-3H3,(H2,23,24,26)/t14-/m0/s1.
What are the key properties of ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate has a molecular weight of 430.46 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 51961679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).