2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide

C17H24N2O6S — CID 113165584

IUPAC2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(CN(CC(=O)NC2CCS(=O)(=O)C2)C(C)=O)cc1OC
InChIInChI=1S/C17H24N2O6S/c1-12(20)19(9-13-4-5-15(24-2)16(8-13)25-3)10-17(21)18-14-6-7-26(22,23)11-14/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,18,21)
InChIKeyDKDJNKYWJJHQQD-UHFFFAOYSA-N
MW384.45 g/mol
LogP0.36
Rot. Bonds7

About 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 113165584) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID113165584
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(CN(CC(=O)NC2CCS(=O)(=O)C2)C(C)=O)cc1OC
InChIInChI=1S/C17H24N2O6S/c1-12(20)19(9-13-4-5-15(24-2)16(8-13)25-3)10-17(21)18-14-6-7-26(22,23)11-14/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,18,21)
InChIKeyDKDJNKYWJJHQQD-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27097814
N-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18144581
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026297
2-(N-acetyl-2-methoxy-5-methylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113174068
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113119754
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
3-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
CID 86916160
2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113165554
(E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 9094557
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 113165584) is 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide is COc1ccc(CN(CC(=O)NC2CCS(=O)(=O)C2)C(C)=O)cc1OC.
What is the InChIKey of 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is DKDJNKYWJJHQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-12(20)19(9-13-4-5-15(24-2)16(8-13)25-3)10-17(21)18-14-6-7-26(22,23)11-14/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,18,21).
What are the key properties of 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 384.45 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 113165584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).