[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate

C20H21NO5 — CID 25291511

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCc1ccccc1CNC(=O)COC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO5/c1-14-4-2-3-5-16(14)11-21-19(22)12-24-20(23)9-7-15-6-8-17-18(10-15)26-13-25-17/h2-6,8,10H,7,9,11-13H2,1H3,(H,21,22)
InChIKeyKDSHIWXTJJYLTM-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.52
Rot. Bonds7

About [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 25291511) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID25291511
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCc1ccccc1CNC(=O)COC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO5/c1-14-4-2-3-5-16(14)11-21-19(22)12-24-20(23)9-7-15-6-8-17-18(10-15)26-13-25-17/h2-6,8,10H,7,9,11-13H2,1H3,(H,21,22)
InChIKeyKDSHIWXTJJYLTM-UHFFFAOYSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574216
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 34314975
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964172
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472163
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 25291511) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate is Cc1ccccc1CNC(=O)COC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is KDSHIWXTJJYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14-4-2-3-5-16(14)11-21-19(22)12-24-20(23)9-7-15-6-8-17-18(10-15)26-13-25-17/h2-6,8,10H,7,9,11-13H2,1H3,(H,21,22).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 355.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 25291511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).