methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate

C19H29N3O2S — CID 111254155

IUPACmethyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCSc1ccc(C)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H29N3O2S/c1-4-20-19(22-12-9-16(10-13-22)18(23)24-3)21-11-14-25-17-7-5-15(2)6-8-17/h5-8,16H,4,9-14H2,1-3H3,(H,20,21)
InChIKeyOPTXQDOGXGVFGP-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.94
Rot. Bonds6

About methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254155) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254155
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Namemethyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCSc1ccc(C)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H29N3O2S/c1-4-20-19(22-12-9-16(10-13-22)18(23)24-3)21-11-14-25-17-7-5-15(2)6-8-17/h5-8,16H,4,9-14H2,1-3H3,(H,20,21)
InChIKeyOPTXQDOGXGVFGP-UHFFFAOYSA-N
XLogP2.94
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 1-[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254438
methyl 1-[N'-[2-(2,4-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255311
methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329174
N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726852
N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958721
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252144
4-acetyl-N'-[2-(4-chlorophenyl)sulfanylethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963603
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254155) is methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCSc1ccc(C)cc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is OPTXQDOGXGVFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-4-20-19(22-12-9-16(10-13-22)18(23)24-3)21-11-14-25-17-7-5-15(2)6-8-17/h5-8,16H,4,9-14H2,1-3H3,(H,20,21).
What are the key properties of methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 363.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).