2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide

C19H29NO5S — CID 110300976

IUPAC2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide
SMILESCCN(C(=O)C(c1ccc(OC)c(OC)c1)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29NO5S/c1-6-20(15-9-10-26(22,23)12-15)19(21)18(13(2)3)14-7-8-16(24-4)17(11-14)25-5/h7-8,11,13,15,18H,6,9-10,12H2,1-5H3
InChIKeyVJRMEFVUMXJATG-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.48
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide

2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide (PubChem CID 110300976) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide
PubChem CID110300976
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide
SMILESCCN(C(=O)C(c1ccc(OC)c(OC)c1)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29NO5S/c1-6-20(15-9-10-26(22,23)12-15)19(21)18(13(2)3)14-7-8-16(24-4)17(11-14)25-5/h7-8,11,13,15,18H,6,9-10,12H2,1-5H3
InChIKeyVJRMEFVUMXJATG-UHFFFAOYSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 25480289
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methoxy-4-propan-2-ylbenzamide
CID 110762934
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 26004596
2-(3,4-dimethoxyphenyl)-3-methyl-N,N-dipropylbutanamide
CID 110300991
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971689
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol
CID 82982632
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 39966375
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide (CID 110300976) is 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide is CCN(C(=O)C(c1ccc(OC)c(OC)c1)C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide?
The InChIKey is VJRMEFVUMXJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-6-20(15-9-10-26(22,23)12-15)19(21)18(13(2)3)14-7-8-16(24-4)17(11-14)25-5/h7-8,11,13,15,18H,6,9-10,12H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide?
2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide has a molecular weight of 383.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 110300976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).