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

C21H35IN4O4 — CID 111503306

IUPACethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34N4O4.HI/c1-5-22-20(24-17-11-13-25(14-12-17)21(26)28-6-2)23-15-16(3)29-19-10-8-7-9-18(19)27-4;/h7-10,16-17H,5-6,11-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyAFRKGJZQLXPPNA-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.26
Rot. Bonds8

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

ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111503306) has the molecular formula C21H35IN4O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111503306
Molecular FormulaC21H35IN4O4
Molecular Weight534.44 g/mol
Exact Mass534.17
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34N4O4.HI/c1-5-22-20(24-17-11-13-25(14-12-17)21(26)28-6-2)23-15-16(3)29-19-10-8-7-9-18(19)27-4;/h7-10,16-17H,5-6,11-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyAFRKGJZQLXPPNA-UHFFFAOYSA-N
XLogP3.26
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111502868
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111516211
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111682998
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328007
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111503577

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111503306) is ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is AFRKGJZQLXPPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4.HI/c1-5-22-20(24-17-11-13-25(14-12-17)21(26)28-6-2)23-15-16(3)29-19-10-8-7-9-18(19)27-4;/h7-10,16-17H,5-6,11-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111503306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).