ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H29IN4O3 — CID 111328313

IUPACethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCOc2ccccc2)CC1.I
InChIInChI=1S/C18H28N4O3.HI/c1-3-24-18(23)22-12-9-15(10-13-22)21-17(19-2)20-11-14-25-16-7-5-4-6-8-16;/h4-8,15H,3,9-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyKQHIHZFCJMFPLD-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.47
Rot. Bonds6

About ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328313) has the molecular formula C18H29IN4O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328313
Molecular FormulaC18H29IN4O3
Molecular Weight476.36 g/mol
Exact Mass476.13
IUPAC Nameethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCOc2ccccc2)CC1.I
InChIInChI=1S/C18H28N4O3.HI/c1-3-24-18(23)22-12-9-15(10-13-22)21-17(19-2)20-11-14-25-16-7-5-4-6-8-16;/h4-8,15H,3,9-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyKQHIHZFCJMFPLD-UHFFFAOYSA-N
XLogP2.47
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

ethyl 4-[[N-[2-(4-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327906
ethyl 4-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327589
ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329603
ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329200
ethyl 4-[[N'-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111785169
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-[2-(benzenesulfinyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785132
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862957
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111830680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328313) is ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCOc2ccccc2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is KQHIHZFCJMFPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.HI/c1-3-24-18(23)22-12-9-15(10-13-22)21-17(19-2)20-11-14-25-16-7-5-4-6-8-16;/h4-8,15H,3,9-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).