N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

C19H21NO6 — CID 113095660

IUPACN-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(CCNC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C19H21NO6/c1-22-16-8-12(9-17(23-2)18(16)24-3)6-7-20-19(21)13-4-5-14-15(10-13)26-11-25-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,21)
InChIKeyGELARTLJUFQYNS-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.41
Rot. Bonds7

About N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113095660) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113095660
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC NameN-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(CCNC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C19H21NO6/c1-22-16-8-12(9-17(23-2)18(16)24-3)6-7-20-19(21)13-4-5-14-15(10-13)26-11-25-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,21)
InChIKeyGELARTLJUFQYNS-UHFFFAOYSA-N
XLogP2.41
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 16832675
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(diethylsulfamoyl)-4-methoxybenzamide
CID 18159614
N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110326136
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794166
N-[2-[2-(4-methoxyphenyl)ethylsulfamoyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 7423415
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
N-[(5-ethyl-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793911
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 113095660) is N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is COc1cc(CCNC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GELARTLJUFQYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-22-16-8-12(9-17(23-2)18(16)24-3)6-7-20-19(21)13-4-5-14-15(10-13)26-11-25-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,21).
What are the key properties of N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113095660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).