N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C22H26N2O7 — CID 55396620

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N2O7/c1-5-24(12-14-6-7-16-17(8-14)31-13-30-16)20(25)11-23-22(26)15-9-18(27-2)21(29-4)19(10-15)28-3/h6-10H,5,11-13H2,1-4H3,(H,23,26)
InChIKeyGOBROLVTONJNTJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.22
Rot. Bonds9

About N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 55396620) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID55396620
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N2O7/c1-5-24(12-14-6-7-16-17(8-14)31-13-30-16)20(25)11-23-22(26)15-9-18(27-2)21(29-4)19(10-15)28-3/h6-10H,5,11-13H2,1-4H3,(H,23,26)
InChIKeyGOBROLVTONJNTJ-UHFFFAOYSA-N
XLogP2.22
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylamino)-N-ethylacetamide
CID 60687458
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide
CID 4786325
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566461
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 4789782
N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
CID 40571645
N-[2-[[4-(diethylaminomethyl)phenyl]methylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 27332529

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 55396620) is N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is GOBROLVTONJNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-5-24(12-14-6-7-16-17(8-14)31-13-30-16)20(25)11-23-22(26)15-9-18(27-2)21(29-4)19(10-15)28-3/h6-10H,5,11-13H2,1-4H3,(H,23,26).
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 430.46 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 55396620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).