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

C20H38N6O3S — CID 111367043

IUPACN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H38N6O3S/c1-3-21-20(22-16-18-6-10-26(11-7-18)30(2,28)29)25-14-12-23(13-15-25)17-19(27)24-8-4-5-9-24/h18H,3-17H2,1-2H3,(H,21,22)
InChIKeyCMEPDVIADMPMSF-UHFFFAOYSA-N
MW442.63 g/mol
LogP-0.14
Rot. Bonds6

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

N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (PubChem CID 111367043) has the molecular formula C20H38N6O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
PubChem CID111367043
Molecular FormulaC20H38N6O3S
Molecular Weight442.63 g/mol
Exact Mass442.27
IUPAC NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H38N6O3S/c1-3-21-20(22-16-18-6-10-26(11-7-18)30(2,28)29)25-14-12-23(13-15-25)17-19(27)24-8-4-5-9-24/h18H,3-17H2,1-2H3,(H,21,22)
InChIKeyCMEPDVIADMPMSF-UHFFFAOYSA-N
XLogP-0.14
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163098
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218658
(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550055
N-ethyl-3-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734204
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419914
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723105
N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111421331
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111419673
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367166
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928756
N-[2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111367102
N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485383

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (CID 111367043) is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The InChIKey is CMEPDVIADMPMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O3S/c1-3-21-20(22-16-18-6-10-26(11-7-18)30(2,28)29)25-14-12-23(13-15-25)17-19(27)24-8-4-5-9-24/h18H,3-17H2,1-2H3,(H,21,22).
What are the key properties of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide has a molecular weight of 442.63 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111367043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).