4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide

C18H27ClN4O2S — CID 111177360

IUPAC4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H27ClN4O2S/c1-2-20-18(21-13-15-7-12-26(24,25)14-15)23-10-8-22(9-11-23)17-6-4-3-5-16(17)19/h3-6,15H,2,7-14H2,1H3,(H,20,21)
InChIKeyZDWCCNUJJYTSHQ-UHFFFAOYSA-N
MW398.96 g/mol
LogP1.86
Rot. Bonds4

About 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide

4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 111177360) has the molecular formula C18H27ClN4O2S and a molecular weight of 398.96 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID111177360
Molecular FormulaC18H27ClN4O2S
Molecular Weight398.96 g/mol
Exact Mass398.15
IUPAC Name4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H27ClN4O2S/c1-2-20-18(21-13-15-7-12-26(24,25)14-15)23-10-8-22(9-11-23)17-6-4-3-5-16(17)19/h3-6,15H,2,7-14H2,1H3,(H,20,21)
InChIKeyZDWCCNUJJYTSHQ-UHFFFAOYSA-N
XLogP1.86
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111177382
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220795
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184817
4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983859
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130788
4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238576
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731973

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide (CID 111177360) is 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is ZDWCCNUJJYTSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2S/c1-2-20-18(21-13-15-7-12-26(24,25)14-15)23-10-8-22(9-11-23)17-6-4-3-5-16(17)19/h3-6,15H,2,7-14H2,1H3,(H,20,21).
What are the key properties of 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 398.96 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 111177360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).