2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide

C20H24N2O4S — CID 18144578

IUPAC2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)Cc2ccccc2)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-19-9-7-18(8-10-19)22(13-16-5-3-2-4-6-16)14-20(23)21-17-11-12-27(24,25)15-17/h2-10,17H,11-15H2,1H3,(H,21,23)
InChIKeyJHFUXZQTZUHYQM-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.01
Rot. Bonds7

About 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 18144578) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID18144578
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)Cc2ccccc2)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-19-9-7-18(8-10-19)22(13-16-5-3-2-4-6-16)14-20(23)21-17-11-12-27(24,25)15-17/h2-10,17H,11-15H2,1H3,(H,21,23)
InChIKeyJHFUXZQTZUHYQM-UHFFFAOYSA-N
XLogP2.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
2-(N-benzyl-4-methoxyanilino)-N-(cyclopentylcarbamoyl)acetamide
CID 41479536
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-(N-benzyl-4-methoxyanilino)-N-propylacetamide
CID 18166490
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111271973
2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4969037
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
CID 113155273
N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111271435
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 18144578) is 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide is COc1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)Cc2ccccc2)cc1.
What is the InChIKey of 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is JHFUXZQTZUHYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-19-9-7-18(8-10-19)22(13-16-5-3-2-4-6-16)14-20(23)21-17-11-12-27(24,25)15-17/h2-10,17H,11-15H2,1H3,(H,21,23).
What are the key properties of 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 388.49 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 18144578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).