methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C15H23ClIN3O3S — CID 119139589

IUPACmethyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C15H22ClN3O3S.HI/c1-17-15(18-9-11(20)12-3-4-13(16)23-12)19-7-5-10(6-8-19)14(21)22-2;/h3-4,10-11,20H,5-9H2,1-2H3,(H,17,18);1H
InChIKeyLHESQZZKXDAVPQ-UHFFFAOYSA-N
MW487.79 g/mol
LogP2.51
Rot. Bonds4

About methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 119139589) has the molecular formula C15H23ClIN3O3S and a molecular weight of 487.79 g/mol. Its IUPAC name is methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID119139589
Molecular FormulaC15H23ClIN3O3S
Molecular Weight487.79 g/mol
Exact Mass487.02
IUPAC Namemethyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C15H22ClN3O3S.HI/c1-17-15(18-9-11(20)12-3-4-13(16)23-12)19-7-5-10(6-8-19)14(21)22-2;/h3-4,10-11,20H,5-9H2,1-2H3,(H,17,18);1H
InChIKeyLHESQZZKXDAVPQ-UHFFFAOYSA-N
XLogP2.51
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.79
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119156196
ethyl 1-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111501975
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254558
methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254894
methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252059
methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252683
methyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253809
methyl 1-[N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253386
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254688

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 119139589) is methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCC(O)c1ccc(Cl)s1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is LHESQZZKXDAVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3S.HI/c1-17-15(18-9-11(20)12-3-4-13(16)23-12)19-7-5-10(6-8-19)14(21)22-2;/h3-4,10-11,20H,5-9H2,1-2H3,(H,17,18);1H.
What are the key properties of methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 487.79 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 119139589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).