methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H32IN3O3 — CID 111253806

IUPACmethyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccccc1OCC(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H31N3O3.HI/c1-15(2)14-26-18-8-6-5-7-17(18)13-22-20(21-3)23-11-9-16(10-12-23)19(24)25-4;/h5-8,15-16H,9-14H2,1-4H3,(H,21,22);1H
InChIKeyFEQCJDXAYSXBPX-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.30
Rot. Bonds6

About methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253806) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253806
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC Namemethyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccccc1OCC(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H31N3O3.HI/c1-15(2)14-26-18-8-6-5-7-17(18)13-22-20(21-3)23-11-9-16(10-12-23)19(24)25-4;/h5-8,15-16H,9-14H2,1-4H3,(H,21,22);1H
InChIKeyFEQCJDXAYSXBPX-UHFFFAOYSA-N
XLogP3.30
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.30
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-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138
methyl 1-[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980104
methyl 1-[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253826
methyl 1-[N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252888
4-ethoxy-N-[(2-ethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960028
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
methyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252882
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252924
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
N-[(2-methoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210315
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253806) is methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCc1ccccc1OCC(C)C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is FEQCJDXAYSXBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-15(2)14-26-18-8-6-5-7-17(18)13-22-20(21-3)23-11-9-16(10-12-23)19(24)25-4;/h5-8,15-16H,9-14H2,1-4H3,(H,21,22);1H.
What are the key properties of methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).