methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H32IN3O3 — CID 111253314

IUPACmethyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCOc1ccccc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H31N3O3.HI/c1-3-21-20(23-14-11-17(12-15-23)19(24)25-2)22-13-7-8-16-26-18-9-5-4-6-10-18;/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H,21,22);1H
InChIKeyJUUFGTCSZYTCCO-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.31
Rot. Bonds8

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

methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253314) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253314
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC Namemethyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCOc1ccccc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H31N3O3.HI/c1-3-21-20(23-14-11-17(12-15-23)19(24)25-2)22-13-7-8-16-26-18-9-5-4-6-10-18;/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H,21,22);1H
InChIKeyJUUFGTCSZYTCCO-UHFFFAOYSA-N
XLogP3.31
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.31
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-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252134
methyl 1-[N-ethyl-N'-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252691
ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157853
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
N-ethyl-3-(methoxymethyl)-N'-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735262
methyl 1-[N'-[3-(benzylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253571
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253314) is methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCCCOc1ccccc1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is JUUFGTCSZYTCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-3-21-20(23-14-11-17(12-15-23)19(24)25-2)22-13-7-8-16-26-18-9-5-4-6-10-18;/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H,21,22);1H.
What are the key properties of methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.31, 8 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'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).