[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C18H17NO5 — CID 1409877

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H17NO5/c1-11-4-3-5-14(12(11)2)19-17(20)9-22-18(21)13-6-7-15-16(8-13)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyIFUSDIWKDHTNGB-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.83
Rot. Bonds4

About [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 1409877) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID1409877
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H17NO5/c1-11-4-3-5-14(12(11)2)19-17(20)9-22-18(21)13-6-7-15-16(8-13)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyIFUSDIWKDHTNGB-UHFFFAOYSA-N
XLogP2.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 669590
Methylenedioxybenzoyl ethyl PABA
CID 785868
N-(2-Methoxy-5-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 647869
N-(4-benzamido-3-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 1092904
Ethyl 3-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 670756
N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide
CID 2163239
2-[Ethyl(phenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate
CID 2343006
2-Oxo-2-(phenylamino)ethyl 1,3-benzodioxole-5-carboxylate
CID 2369043
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556882
2-[(4-Ethoxyphenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate
CID 2556986
[2-(4-Fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580276
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate
CID 3324537

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 1409877) is [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is IFUSDIWKDHTNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11-4-3-5-14(12(11)2)19-17(20)9-22-18(21)13-6-7-15-16(8-13)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 1409877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).