ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate

C17H31N3O3S — CID 111511110

IUPACethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC2(SC)CCOCC2)CC1
InChIInChI=1S/C17H31N3O3S/c1-4-23-15(21)14-5-9-20(10-6-14)16(18-2)19-13-17(24-3)7-11-22-12-8-17/h14H,4-13H2,1-3H3,(H,18,19)
InChIKeyWZWVZHURKMGZFN-UHFFFAOYSA-N
MW357.52 g/mol
LogP1.75
Rot. Bonds5

About ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111511110) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111511110
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Nameethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC2(SC)CCOCC2)CC1
InChIInChI=1S/C17H31N3O3S/c1-4-23-15(21)14-5-9-20(10-6-14)16(18-2)19-13-17(24-3)7-11-22-12-8-17/h14H,4-13H2,1-3H3,(H,18,19)
InChIKeyWZWVZHURKMGZFN-UHFFFAOYSA-N
XLogP1.75
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 51.75
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

4-hydroxy-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 119139694
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 119139339
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157195
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520845
ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155830
N',3-dimethyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510801
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520649
ethyl 1-[N-(3-methoxy-3-oxopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156977
ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994283
ethyl 1-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155325
ethyl 1-[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155028

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111511110) is ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC2(SC)CCOCC2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is WZWVZHURKMGZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3S/c1-4-23-15(21)14-5-9-20(10-6-14)16(18-2)19-13-17(24-3)7-11-22-12-8-17/h14H,4-13H2,1-3H3,(H,18,19).
What are the key properties of ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 357.52 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111511110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).