methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C16H26IN3O2S — CID 111252300

IUPACmethyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-4-17-16(18-11-14-12(2)7-10-22-14)19-8-5-13(6-9-19)15(20)21-3;/h7,10,13H,4-6,8-9,11H2,1-3H3,(H,17,18);1H
InChIKeyWDHILHCYDQYWRK-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.03
Rot. Bonds4

About methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252300) has the molecular formula C16H26IN3O2S and a molecular weight of 451.37 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252300
Molecular FormulaC16H26IN3O2S
Molecular Weight451.37 g/mol
Exact Mass451.08
IUPAC Namemethyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-4-17-16(18-11-14-12(2)7-10-22-14)19-8-5-13(6-9-19)15(20)21-3;/h7,10,13H,4-6,8-9,11H2,1-3H3,(H,17,18);1H
InChIKeyWDHILHCYDQYWRK-UHFFFAOYSA-N
XLogP3.03
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252217
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937
ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157624
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255216
methyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252943
methyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253145
ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327535
methyl 1-[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253265
methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255283

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252300) is methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1sccc1C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is WDHILHCYDQYWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.HI/c1-4-17-16(18-11-14-12(2)7-10-22-14)19-8-5-13(6-9-19)15(20)21-3;/h7,10,13H,4-6,8-9,11H2,1-3H3,(H,17,18);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 451.37 g/mol, XLogP of 3.03, 4 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'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).