N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

C17H24N2O6S — CID 108950170

IUPACN-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)Nc1cc(OC)ccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O6S/c1-4-19(12-7-8-26(22,23)11-12)17(21)10-16(20)18-14-9-13(24-2)5-6-15(14)25-3/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,18,20)
InChIKeyYTRZAWUGAZYHKB-UHFFFAOYSA-N
MW384.45 g/mol
LogP1.07
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (PubChem CID 108950170) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
PubChem CID108950170
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC NameN-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)Nc1cc(OC)ccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O6S/c1-4-19(12-7-8-26(22,23)11-12)17(21)10-16(20)18-14-9-13(24-2)5-6-15(14)25-3/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,18,20)
InChIKeyYTRZAWUGAZYHKB-UHFFFAOYSA-N
XLogP1.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884
2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 96520987
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-propan-2-yloxyphenyl)propanediamide
CID 108950168
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108950182
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113165063
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (CID 108950170) is N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is CCN(C(=O)CC(=O)Nc1cc(OC)ccc1OC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The InChIKey is YTRZAWUGAZYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-4-19(12-7-8-26(22,23)11-12)17(21)10-16(20)18-14-9-13(24-2)5-6-15(14)25-3/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,18,20).
What are the key properties of N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide has a molecular weight of 384.45 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is sourced from PubChem (CID 108950170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).