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

C18H29IN4O2 — CID 111814089

IUPACethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ccc(C)cc2)CC1.I
InChIInChI=1S/C18H28N4O2.HI/c1-3-24-18(23)22-12-9-16(10-13-22)21-17(19)20-11-8-15-6-4-14(2)5-7-15;/h4-7,16H,3,8-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyWDVFXUMJUYZCBO-UHFFFAOYSA-N
MW460.36 g/mol
LogP2.68
Rot. Bonds5

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

ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111814089) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111814089
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Nameethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ccc(C)cc2)CC1.I
InChIInChI=1S/C18H28N4O2.HI/c1-3-24-18(23)22-12-9-16(10-13-22)21-17(19)20-11-8-15-6-4-14(2)5-7-15;/h4-7,16H,3,8-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyWDVFXUMJUYZCBO-UHFFFAOYSA-N
XLogP2.68
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
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CID 111090312
ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111072174
1-cyclopropyl-2-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
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ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
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ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625
ethyl 4-[2-(4-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 108891194
ethyl 4-[[N'-[2-(3,5-dimethylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111814089) is ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCc2ccc(C)cc2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is WDVFXUMJUYZCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-3-24-18(23)22-12-9-16(10-13-22)21-17(19)20-11-8-15-6-4-14(2)5-7-15;/h4-7,16H,3,8-13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111814089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).