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

C19H28N2O5S — CID 113121253

IUPAC3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCOc1ccccc1CCN(CCC(=O)N(C)C1CCS(=O)(=O)C1)C(C)=O
InChIInChI=1S/C19H28N2O5S/c1-15(22)21(11-8-16-6-4-5-7-18(16)26-3)12-9-19(23)20(2)17-10-13-27(24,25)14-17/h4-7,17H,8-14H2,1-3H3
InChIKeyOONMQVJLBRTVOS-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.12
Rot. Bonds8

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

3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 113121253) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID113121253
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCOc1ccccc1CCN(CCC(=O)N(C)C1CCS(=O)(=O)C1)C(C)=O
InChIInChI=1S/C19H28N2O5S/c1-15(22)21(11-8-16-6-4-5-7-18(16)26-3)12-9-19(23)20(2)17-10-13-27(24,25)14-17/h4-7,17H,8-14H2,1-3H3
InChIKeyOONMQVJLBRTVOS-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-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113121374
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113119455
3-(N-acetyl-2-ethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113125203
3-[acetyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113118032
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113119754
methyl 3-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyphenyl)acetyl]amino]propanoate
CID 43839716
N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]-N-methylacetamide
CID 112993812
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
N-(1,1-dioxothiolan-3-yl)-6-[(2-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 110090624
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113162563
N-(1,1-dioxothiolan-3-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]-N-methylacetamide
CID 46614567

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 113121253) is 3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is COc1ccccc1CCN(CCC(=O)N(C)C1CCS(=O)(=O)C1)C(C)=O.
What is the InChIKey of 3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is OONMQVJLBRTVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-15(22)21(11-8-16-6-4-5-7-18(16)26-3)12-9-19(23)20(2)17-10-13-27(24,25)14-17/h4-7,17H,8-14H2,1-3H3.
What are the key properties of 3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-[acetyl-[2-(2-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-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 113121253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).