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

C24H33IN4O3 — CID 111072174

IUPACethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ccc(OCc3ccccc3)cc2)CC1.I
InChIInChI=1S/C24H32N4O3.HI/c1-2-30-24(29)28-16-13-21(14-17-28)27-23(25)26-15-12-19-8-10-22(11-9-19)31-18-20-6-4-3-5-7-20;/h3-11,21H,2,12-18H2,1H3,(H3,25,26,27);1H
InChIKeyZZDQHUHIBFZBJR-UHFFFAOYSA-N
MW552.46 g/mol
LogP3.95
Rot. Bonds8

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

ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111072174) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111072174
Molecular FormulaC24H33IN4O3
Molecular Weight552.46 g/mol
Exact Mass552.16
IUPAC Nameethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ccc(OCc3ccccc3)cc2)CC1.I
InChIInChI=1S/C24H32N4O3.HI/c1-2-30-24(29)28-16-13-21(14-17-28)27-23(25)26-15-12-19-8-10-22(11-9-19)31-18-20-6-4-3-5-7-20;/h3-11,21H,2,12-18H2,1H3,(H3,25,26,27);1H
InChIKeyZZDQHUHIBFZBJR-UHFFFAOYSA-N
XLogP3.95
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
ethyl 4-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111082035
ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111061064
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[2-(4-tert-butylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032394
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111072174) is ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCc2ccc(OCc3ccccc3)cc2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ZZDQHUHIBFZBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-2-30-24(29)28-16-13-21(14-17-28)27-23(25)26-15-12-19-8-10-22(11-9-19)31-18-20-6-4-3-5-7-20;/h3-11,21H,2,12-18H2,1H3,(H3,25,26,27);1H.
What are the key properties of ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111072174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).