[2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate

C18H17NO5 — CID 4042310

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-12(13-5-3-2-4-6-13)19-17(20)10-22-18(21)14-7-8-15-16(9-14)24-11-23-15/h2-9,12H,10-11H2,1H3,(H,19,20)
InChIKeyCPWHMNFCZNUGQY-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.45
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4042310) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID4042310
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-12(13-5-3-2-4-6-13)19-17(20)10-22-18(21)14-7-8-15-16(9-14)24-11-23-15/h2-9,12H,10-11H2,1H3,(H,19,20)
InChIKeyCPWHMNFCZNUGQY-UHFFFAOYSA-N
XLogP2.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
L-Phenylalanine, N-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-
CID 44153421
N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 155513054
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
N-(2-methoxybenzyl)-1,3-benzodioxole-5-carboxamide
CID 876826
2-Benzamidoethyl 3,4,5-trimethoxybenzoate
CID 1940983
[2-(Cyclopentylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2337903
2-[Ethyl(phenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate
CID 2343006
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-benzamidoacetate
CID 2352010

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate (CID 4042310) is [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate is CC(NC(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is CPWHMNFCZNUGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12(13-5-3-2-4-6-13)19-17(20)10-22-18(21)14-7-8-15-16(9-14)24-11-23-15/h2-9,12H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4042310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).