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

C18H17NO6 — CID 2336030

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-11-3-5-14(22-2)13(7-11)19-17(20)9-23-18(21)12-4-6-15-16(8-12)25-10-24-15/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyAZLOHAFSGLJOJU-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.53
Rot. Bonds5

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

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2336030) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2336030
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-11-3-5-14(22-2)13(7-11)19-17(20)9-23-18(21)12-4-6-15-16(8-12)25-10-24-15/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyAZLOHAFSGLJOJU-UHFFFAOYSA-N
XLogP2.53
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
N-(2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 669590
N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
CID 2214195
Methylenedioxybenzoyl ethyl PABA
CID 785868
N-(2-Methoxy-5-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 647869
(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
CID 87978469
Ethyl 3-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 670756
N-(2,5-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775354
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

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2336030) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is AZLOHAFSGLJOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-11-3-5-14(22-2)13(7-11)19-17(20)9-23-18(21)12-4-6-15-16(8-12)25-10-24-15/h3-8H,9-10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2336030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).