1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide

C20H28N2O4S — CID 109138824

IUPAC1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
SMILESCCN(C(=O)C1CC1C(=O)NCCCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N2O4S/c1-2-22(16-10-12-27(25,26)14-16)20(24)18-13-17(18)19(23)21-11-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,21,23)
InChIKeySDMGFADJJNCZLJ-UHFFFAOYSA-N
MW392.52 g/mol
LogP1.41
Rot. Bonds8

About 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide

1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide (PubChem CID 109138824) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
PubChem CID109138824
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
SMILESCCN(C(=O)C1CC1C(=O)NCCCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N2O4S/c1-2-22(16-10-12-27(25,26)14-16)20(24)18-13-17(18)19(23)21-11-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,21,23)
InChIKeySDMGFADJJNCZLJ-UHFFFAOYSA-N
XLogP1.41
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-(1,1-dioxothiolan-3-yl)-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
CID 109138178
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide
CID 113165013
1-N-benzyl-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
CID 109136764
2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109134992
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-phenylcyclopropane-1-carboxamide
CID 110675464
2-N-(2,3-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)-1-N-ethylcyclopropane-1,2-dicarboxamide
CID 109138846
1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138836
2-N-(2,4-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)-1-N-ethylcyclopropane-1,2-dicarboxamide
CID 109138841
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide (CID 109138824) is 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide is CCN(C(=O)C1CC1C(=O)NCCCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide?
The InChIKey is SDMGFADJJNCZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-2-22(16-10-12-27(25,26)14-16)20(24)18-13-17(18)19(23)21-11-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,21,23).
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide?
1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide has a molecular weight of 392.52 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 109138824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).