2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C19H29BrN2O5S — CID 17481956

IUPAC2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCOc1cc(Br)c(CN(CC)CC(=O)NC2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C19H29BrN2O5S/c1-4-22(12-19(23)21-15-7-8-28(24,25)13-15)11-14-9-17(26-5-2)18(27-6-3)10-16(14)20/h9-10,15H,4-8,11-13H2,1-3H3,(H,21,23)
InChIKeyMSXYAOQZUOYJRT-UHFFFAOYSA-N
MW477.42 g/mol
LogP2.37
Rot. Bonds10

About 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 17481956) has the molecular formula C19H29BrN2O5S and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID17481956
Molecular FormulaC19H29BrN2O5S
Molecular Weight477.42 g/mol
Exact Mass476.10
IUPAC Name2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCOc1cc(Br)c(CN(CC)CC(=O)NC2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C19H29BrN2O5S/c1-4-22(12-19(23)21-15-7-8-28(24,25)13-15)11-14-9-17(26-5-2)18(27-6-3)10-16(14)20/h9-10,15H,4-8,11-13H2,1-3H3,(H,21,23)
InChIKeyMSXYAOQZUOYJRT-UHFFFAOYSA-N
XLogP2.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18144581
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[(3-methylphenyl)methyl]amino]acetamide
CID 26512857
2-[[3-(difluoromethoxy)phenyl]methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 47088151
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2549104
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetamide
CID 51097200
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 3326955
N-cyclopropyl-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 31691063
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(1-phenyltetrazol-5-yl)methyl]amino]acetamide
CID 47010898
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140681
2-(4-cyano-2-ethoxyphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7992960

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 17481956) is 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is CCOc1cc(Br)c(CN(CC)CC(=O)NC2CCS(=O)(=O)C2)cc1OCC.
What is the InChIKey of 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is MSXYAOQZUOYJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O5S/c1-4-22(12-19(23)21-15-7-8-28(24,25)13-15)11-14-9-17(26-5-2)18(27-6-3)10-16(14)20/h9-10,15H,4-8,11-13H2,1-3H3,(H,21,23).
What are the key properties of 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 477.42 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-diethoxyphenyl)methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 17481956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).