3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C19H28N2O5S — CID 113121374

IUPAC3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCOc1cccc(CCN(CCC(=O)N(C)C2CCS(=O)(=O)C2)C(C)=O)c1
InChIInChI=1S/C19H28N2O5S/c1-15(22)21(10-7-16-5-4-6-18(13-16)26-3)11-8-19(23)20(2)17-9-12-27(24,25)14-17/h4-6,13,17H,7-12,14H2,1-3H3
InChIKeyVTFLDCVOCJKHHS-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.12
Rot. Bonds8

About 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 113121374) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID113121374
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCOc1cccc(CCN(CCC(=O)N(C)C2CCS(=O)(=O)C2)C(C)=O)c1
InChIInChI=1S/C19H28N2O5S/c1-15(22)21(10-7-16-5-4-6-18(13-16)26-3)11-8-19(23)20(2)17-9-12-27(24,25)14-17/h4-6,13,17H,7-12,14H2,1-3H3
InChIKeyVTFLDCVOCJKHHS-UHFFFAOYSA-N
XLogP1.12
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113121253
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-methyl-N-phenylpropanamide
CID 113121389
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4801404
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000857
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-cyclohexylpropanamide
CID 113121338
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113119455
3-[acetyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113118032
N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-(2-phenylethyl)benzamide
CID 18593889
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenyl)acetamide
CID 60591859
N-[2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 115191366

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 113121374) is 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is COc1cccc(CCN(CCC(=O)N(C)C2CCS(=O)(=O)C2)C(C)=O)c1.
What is the InChIKey of 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is VTFLDCVOCJKHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-15(22)21(10-7-16-5-4-6-18(13-16)26-3)11-8-19(23)20(2)17-9-12-27(24,25)14-17/h4-6,13,17H,7-12,14H2,1-3H3.
What are the key properties of 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 396.51 g/mol, XLogP of 1.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 113121374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).