N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide

C18H32N2O4S — CID 108965235

IUPACN-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide
SMILESCCN(C(=O)C(C)(C)C(=O)NC1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H32N2O4S/c1-4-20(15-11-12-25(23,24)13-15)17(22)18(2,3)16(21)19-14-9-7-5-6-8-10-14/h14-15H,4-13H2,1-3H3,(H,19,21)
InChIKeyXFSARCJIZWGNBY-UHFFFAOYSA-N
MW372.53 g/mol
LogP1.89
Rot. Bonds5

About N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide

N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide (PubChem CID 108965235) has the molecular formula C18H32N2O4S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide
PubChem CID108965235
Molecular FormulaC18H32N2O4S
Molecular Weight372.53 g/mol
Exact Mass372.21
IUPAC NameN-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide
SMILESCCN(C(=O)C(C)(C)C(=O)NC1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H32N2O4S/c1-4-20(15-11-12-25(23,24)13-15)17(22)18(2,3)16(21)19-14-9-7-5-6-8-10-14/h14-15H,4-13H2,1-3H3,(H,19,21)
InChIKeyXFSARCJIZWGNBY-UHFFFAOYSA-N
XLogP1.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide
CID 108957229
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965263
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527178
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
CID 103732386
N,N'-di(cycloheptyl)-2,2-dimethylpropanediamide
CID 108966069
N-cyclopentyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108505986
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915123

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide?
The IUPAC name of N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide (CID 108965235) is N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide.
What is the SMILES notation for N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide?
The canonical SMILES for N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide is CCN(C(=O)C(C)(C)C(=O)NC1CCCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide?
The InChIKey is XFSARCJIZWGNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4S/c1-4-20(15-11-12-25(23,24)13-15)17(22)18(2,3)16(21)19-14-9-7-5-6-8-10-14/h14-15H,4-13H2,1-3H3,(H,19,21).
What are the key properties of N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide?
N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide has a molecular weight of 372.53 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide is sourced from PubChem (CID 108965235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).