methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H24IN3O3 — CID 111252924

IUPACmethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCc1cc2ccccc2o1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H23N3O3.HI/c1-19-18(21-9-7-13(8-10-21)17(22)23-2)20-12-15-11-14-5-3-4-6-16(14)24-15;/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20);1H
InChIKeyLZYVCVISBSQJOB-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.01
Rot. Bonds3

About methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252924) has the molecular formula C18H24IN3O3 and a molecular weight of 457.31 g/mol. Its IUPAC name is methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252924
Molecular FormulaC18H24IN3O3
Molecular Weight457.31 g/mol
Exact Mass457.09
IUPAC Namemethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCc1cc2ccccc2o1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H23N3O3.HI/c1-19-18(21-9-7-13(8-10-21)17(22)23-2)20-12-15-11-14-5-3-4-6-16(14)24-15;/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20);1H
InChIKeyLZYVCVISBSQJOB-UHFFFAOYSA-N
XLogP3.01
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.01
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'}

Analyze methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156276
methyl 1-[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980104
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138
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
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253806
methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252683
methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252059
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252322

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252924) is methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(/NCc1cc2ccccc2o1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is LZYVCVISBSQJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.HI/c1-19-18(21-9-7-13(8-10-21)17(22)23-2)20-12-15-11-14-5-3-4-6-16(14)24-15;/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20);1H.
What are the key properties of methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 457.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).