methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide

C20H33FIN3O2 — CID 111625405

IUPACmethyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCCCC(=O)OC.I
InChIInChI=1S/C20H32FN3O2.HI/c1-5-22-19(23-13-8-6-7-12-18(25)26-4)24-15-20(2,3)16-10-9-11-17(21)14-16;/h9-11,14H,5-8,12-13,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyCDUMRMORCFFWNQ-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.01
Rot. Bonds10

About methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111625405) has the molecular formula C20H33FIN3O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111625405
Molecular FormulaC20H33FIN3O2
Molecular Weight493.41 g/mol
Exact Mass493.16
IUPAC Namemethyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCCCC(=O)OC.I
InChIInChI=1S/C20H32FN3O2.HI/c1-5-22-19(23-13-8-6-7-12-18(25)26-4)24-15-20(2,3)16-10-9-11-17(21)14-16;/h9-11,14H,5-8,12-13,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyCDUMRMORCFFWNQ-UHFFFAOYSA-N
XLogP4.01
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 5-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 109418413
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741
1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111625670
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111681855
1-[4-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111625685
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111625271
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111624865
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111671923
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111625539

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide (CID 111625405) is methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCCCC(=O)OC.I.
What is the InChIKey of methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is CDUMRMORCFFWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O2.HI/c1-5-22-19(23-13-8-6-7-12-18(25)26-4)24-15-20(2,3)16-10-9-11-17(21)14-16;/h9-11,14H,5-8,12-13,15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 493.41 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111625405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).