[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate

C23H19NO5 — CID 2373982

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
SMILESO=C(COC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO5/c25-22(24-13-16-6-11-20-21(12-16)29-15-28-20)14-27-23(26)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-12H,13-15H2,(H,24,25)
InChIKeyVKQZZFPHTPBEOB-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.56
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate (PubChem CID 2373982) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
PubChem CID2373982
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
SMILESO=C(COC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO5/c25-22(24-13-16-6-11-20-21(12-16)29-15-28-20)14-27-23(26)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-12H,13-15H2,(H,24,25)
InChIKeyVKQZZFPHTPBEOB-UHFFFAOYSA-N
XLogP3.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064634
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2365021

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate (CID 2373982) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate is O=C(COC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is VKQZZFPHTPBEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c25-22(24-13-16-6-11-20-21(12-16)29-15-28-20)14-27-23(26)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-12H,13-15H2,(H,24,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 389.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate is sourced from PubChem (CID 2373982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).