[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C23H25NO5 — CID 8641310

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C23H25NO5/c1-2-24(15-17-8-9-19-20(14-17)28-13-12-27-19)21(25)16-29-22(26)23(10-11-23)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-16H2,1H3
InChIKeyJJFXZSIIVTVDKR-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.08
Rot. Bonds7

About [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 8641310) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID8641310
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C23H25NO5/c1-2-24(15-17-8-9-19-20(14-17)28-13-12-27-19)21(25)16-29-22(26)23(10-11-23)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-16H2,1H3
InChIKeyJJFXZSIIVTVDKR-UHFFFAOYSA-N
XLogP3.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886497
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 9197667
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011192
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623836
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196483
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644431
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 86978444
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 55325072
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 8641310) is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is CCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)C1(c2ccccc2)CC1.
What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is JJFXZSIIVTVDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-2-24(15-17-8-9-19-20(14-17)28-13-12-27-19)21(25)16-29-22(26)23(10-11-23)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-16H2,1H3.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 8641310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).