ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

C21H33FIN3O4 — CID 111993660

IUPACethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32FN3O4.HI/c1-3-23-21(25-17-9-5-15(6-10-17)20(27)28-4-2)24-13-18(26)14-29-19-11-7-16(22)8-12-19;/h7-8,11-12,15,17-18,26H,3-6,9-10,13-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyLAUCMRGUWRMLPM-UHFFFAOYSA-N
MW537.41 g/mol
LogP2.86
Rot. Bonds9

About ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (PubChem CID 111993660) has the molecular formula C21H33FIN3O4 and a molecular weight of 537.41 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
PubChem CID111993660
Molecular FormulaC21H33FIN3O4
Molecular Weight537.41 g/mol
Exact Mass537.15
IUPAC Nameethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32FN3O4.HI/c1-3-23-21(25-17-9-5-15(6-10-17)20(27)28-4-2)24-13-18(26)14-29-19-11-7-16(22)8-12-19;/h7-8,11-12,15,17-18,26H,3-6,9-10,13-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyLAUCMRGUWRMLPM-UHFFFAOYSA-N
XLogP2.86
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 52.86
H-Bond Donors ≤ 53
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'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329966
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992358
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992314
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 110988978
3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 111995063
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994686
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 109437385
ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111991762
ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate
CID 111991757
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111978095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (CID 111993660) is ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The InChIKey is LAUCMRGUWRMLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O4.HI/c1-3-23-21(25-17-9-5-15(6-10-17)20(27)28-4-2)24-13-18(26)14-29-19-11-7-16(22)8-12-19;/h7-8,11-12,15,17-18,26H,3-6,9-10,13-14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide has a molecular weight of 537.41 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is sourced from PubChem (CID 111993660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).