ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

C17H33N5O4S — CID 111163098

IUPACethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H33N5O4S/c1-4-18-16(20-10-12-21(13-11-20)17(23)26-5-2)19-14-15-6-8-22(9-7-15)27(3,24)25/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyVVRYRGHPNGWREH-UHFFFAOYSA-N
MW403.55 g/mol
LogP0.40
Rot. Bonds5

About ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163098) has the molecular formula C17H33N5O4S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163098
Molecular FormulaC17H33N5O4S
Molecular Weight403.55 g/mol
Exact Mass403.23
IUPAC Nameethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H33N5O4S/c1-4-18-16(20-10-12-21(13-11-20)17(23)26-5-2)19-14-15-6-8-22(9-7-15)27(3,24)25/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyVVRYRGHPNGWREH-UHFFFAOYSA-N
XLogP0.40
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 50.40
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'}

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Related Compounds

N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367043
ethyl 4-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164228
(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550055
ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164014
N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111421331
N-ethyl-3-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734204
N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485383
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746
ethyl 4-[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164230
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218658
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723105

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163098) is ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is VVRYRGHPNGWREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O4S/c1-4-18-16(20-10-12-21(13-11-20)17(23)26-5-2)19-14-15-6-8-22(9-7-15)27(3,24)25/h15H,4-14H2,1-3H3,(H,18,19).
What are the key properties of ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).