1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide

C19H26N2O5S — CID 108976178

IUPAC1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCCN(C(=O)C1(C(=O)NCc2ccccc2OC)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O5S/c1-3-21(15-8-11-27(24,25)13-15)18(23)19(9-10-19)17(22)20-12-14-6-4-5-7-16(14)26-2/h4-7,15H,3,8-13H2,1-2H3,(H,20,22)
InChIKeyPTHHRPFVIQLDTI-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.13
Rot. Bonds7

About 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide

1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108976178) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
PubChem CID108976178
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCCN(C(=O)C1(C(=O)NCc2ccccc2OC)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O5S/c1-3-21(15-8-11-27(24,25)13-15)18(23)19(9-10-19)17(22)20-12-14-6-4-5-7-16(14)26-2/h4-7,15H,3,8-13H2,1-2H3,(H,20,22)
InChIKeyPTHHRPFVIQLDTI-UHFFFAOYSA-N
XLogP1.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976171
1-N',1-N'-diethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976182
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974924
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-methyl-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108978590
1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978598
methyl 3-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyphenyl)acetyl]amino]propanoate
CID 43839716
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109234177
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978611
N-(1,1-dioxothiolan-3-yl)-5-[(2-methoxyphenyl)methylamino]-N-methylpyrazine-2-carboxamide
CID 109282293
1-N-[(2-methoxyphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976196
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 86830047

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide (CID 108976178) is 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide is CCN(C(=O)C1(C(=O)NCc2ccccc2OC)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is PTHHRPFVIQLDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-3-21(15-8-11-27(24,25)13-15)18(23)19(9-10-19)17(22)20-12-14-6-4-5-7-16(14)26-2/h4-7,15H,3,8-13H2,1-2H3,(H,20,22).
What are the key properties of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide?
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 394.49 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).