N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C22H26N2O7 — CID 55360581

IUPACN-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)NC(C)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C22H26N2O7/c1-13(14-5-6-16-17(9-14)31-8-7-30-16)24-20(25)12-23-22(26)15-10-18(27-2)21(29-4)19(11-15)28-3/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyMWRQFYVVLNGXMA-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.09
Rot. Bonds8

About N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 55360581) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID55360581
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC NameN-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)NC(C)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C22H26N2O7/c1-13(14-5-6-16-17(9-14)31-8-7-30-16)24-20(25)12-23-22(26)15-10-18(27-2)21(29-4)19(11-15)28-3/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyMWRQFYVVLNGXMA-UHFFFAOYSA-N
XLogP2.09
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 26001629
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 42916620
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-4,5-dimethoxybenzamide
CID 51323720
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 4789782
N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 41415174
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25478783
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289
2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 25435322
N-[2-[1-(4-imidazol-1-ylphenyl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 24980500

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 55360581) is N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)NC(C)c2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is MWRQFYVVLNGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-13(14-5-6-16-17(9-14)31-8-7-30-16)24-20(25)12-23-22(26)15-10-18(27-2)21(29-4)19(11-15)28-3/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 430.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 55360581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).