methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H40IN3O3 — CID 111252452

IUPACmethyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCCCCCCCOCCCN/C(=N\C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H39N3O3.HI/c1-4-5-6-7-8-9-16-26-17-10-13-22-20(21-2)23-14-11-18(12-15-23)19(24)25-3;/h18H,4-17H2,1-3H3,(H,21,22);1H
InChIKeyBRYWIIFNVYTUBK-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.83
Rot. Bonds12

About methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252452) has the molecular formula C20H40IN3O3 and a molecular weight of 497.46 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252452
Molecular FormulaC20H40IN3O3
Molecular Weight497.46 g/mol
Exact Mass497.21
IUPAC Namemethyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCCCCCCCOCCCN/C(=N\C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H39N3O3.HI/c1-4-5-6-7-8-9-16-26-17-10-13-22-20(21-2)23-14-11-18(12-15-23)19(24)25-3;/h18H,4-17H2,1-3H3,(H,21,22);1H
InChIKeyBRYWIIFNVYTUBK-UHFFFAOYSA-N
XLogP3.83
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252633
methyl 1-[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254878
methyl 1-[N-[4-(diethylamino)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253494
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
methyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252677
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252477
3-(methoxymethyl)-N'-methyl-N-(3-octoxypropyl)pyrrolidine-1-carboximidamide
CID 111735103
N-(3-butoxypropyl)-N',4-dimethylpiperidine-1-carboximidamide
CID 111210317
methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254572
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
methyl 1-[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111255267
ethyl 1-[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155227

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252452) is methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCCCCCCCOCCCN/C(=N\C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is BRYWIIFNVYTUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O3.HI/c1-4-5-6-7-8-9-16-26-17-10-13-22-20(21-2)23-14-11-18(12-15-23)19(24)25-3;/h18H,4-17H2,1-3H3,(H,21,22);1H.
What are the key properties of methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 497.46 g/mol, XLogP of 3.83, 12 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-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).