N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

C18H26N2O6S — CID 108949884

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)NCc1ccc(OC)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O6S/c1-4-20(14-7-8-27(23,24)12-14)18(22)10-17(21)19-11-13-5-6-15(25-2)16(9-13)26-3/h5-6,9,14H,4,7-8,10-12H2,1-3H3,(H,19,21)
InChIKeyZBCQWBCAHURYBZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP0.75
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (PubChem CID 108949884) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
PubChem CID108949884
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)NCc1ccc(OC)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O6S/c1-4-20(14-7-8-27(23,24)12-14)18(22)10-17(21)19-11-13-5-6-15(25-2)16(9-13)26-3/h5-6,9,14H,4,7-8,10-12H2,1-3H3,(H,19,21)
InChIKeyZBCQWBCAHURYBZ-UHFFFAOYSA-N
XLogP0.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 50.75
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'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945732
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950170
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 41064861
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 35180918
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9269143
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 25480289
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3781046
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 40871138

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (CID 108949884) is N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is CCN(C(=O)CC(=O)NCc1ccc(OC)c(OC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The InChIKey is ZBCQWBCAHURYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-4-20(14-7-8-27(23,24)12-14)18(22)10-17(21)19-11-13-5-6-15(25-2)16(9-13)26-3/h5-6,9,14H,4,7-8,10-12H2,1-3H3,(H,19,21).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide has a molecular weight of 398.48 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is sourced from PubChem (CID 108949884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).