N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide

C17H33N5O4S — CID 111517656

IUPACN'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C17H33N5O4S/c1-18-17(19-5-12-26-13-14-27(2,24)25)22-10-8-20(9-11-22)15-16(23)21-6-3-4-7-21/h3-15H2,1-2H3,(H,18,19)
InChIKeyYUCXBMYSPXUCOS-UHFFFAOYSA-N
MW403.55 g/mol
LogP-1.14
Rot. Bonds8

About N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide

N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (PubChem CID 111517656) has the molecular formula C17H33N5O4S and a molecular weight of 403.55 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
PubChem CID111517656
Molecular FormulaC17H33N5O4S
Molecular Weight403.55 g/mol
Exact Mass403.23
IUPAC NameN'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C17H33N5O4S/c1-18-17(19-5-12-26-13-14-27(2,24)25)22-10-8-20(9-11-22)15-16(23)21-6-3-4-7-21/h3-15H2,1-2H3,(H,18,19)
InChIKeyYUCXBMYSPXUCOS-UHFFFAOYSA-N
XLogP-1.14
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516164
N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111512533
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512710
ethyl 1-[N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511095
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111512709
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111518151
2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119134014
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111517760
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide
CID 111517761
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111513028
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493049
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367076

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (CID 111517656) is N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is C/N=C(\NCCOCCS(C)(=O)=O)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The InChIKey is YUCXBMYSPXUCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O4S/c1-18-17(19-5-12-26-13-14-27(2,24)25)22-10-8-20(9-11-22)15-16(23)21-6-3-4-7-21/h3-15H2,1-2H3,(H,18,19).
What are the key properties of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide has a molecular weight of 403.55 g/mol, XLogP of -1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111517656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).