2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C22H28N2O3S — CID 42921575

IUPAC2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(Cc1ccccc1)c1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O3S/c1-3-24(21-12-13-28(26,27)17-21)22(25)16-23(15-19-9-5-4-6-10-19)20-11-7-8-18(2)14-20/h4-11,14,21H,3,12-13,15-17H2,1-2H3
InChIKeyWCZKGCIVTSKZIU-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.04
Rot. Bonds7

About 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 42921575) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID42921575
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(Cc1ccccc1)c1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O3S/c1-3-24(21-12-13-28(26,27)17-21)22(25)16-23(15-19-9-5-4-6-10-19)20-11-7-8-18(2)14-20/h4-11,14,21H,3,12-13,15-17H2,1-2H3
InChIKeyWCZKGCIVTSKZIU-UHFFFAOYSA-N
XLogP3.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(N-ethyl-3-methylanilino)acetamide
CID 109003580
2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 112800265
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 112994246
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26009338
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 26509961
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60514088
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(3-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648932
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
CID 60546311

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 42921575) is 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CN(Cc1ccccc1)c1cccc(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is WCZKGCIVTSKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-3-24(21-12-13-28(26,27)17-21)22(25)16-23(15-19-9-5-4-6-10-19)20-11-7-8-18(2)14-20/h4-11,14,21H,3,12-13,15-17H2,1-2H3.
What are the key properties of 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 400.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 42921575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).