methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide

C19H31FIN3O3 — CID 109476140

IUPACmethyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCCC(=O)OC.I
InChIInChI=1S/C19H30FN3O3.HI/c1-4-16(26-17-10-8-9-15(20)13-17)14-23-19(21-5-2)22-12-7-6-11-18(24)25-3;/h8-10,13,16H,4-7,11-12,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyAWKRLOJAFSPPCX-UHFFFAOYSA-N
MW495.38 g/mol
LogP3.50
Rot. Bonds11

About methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 109476140) has the molecular formula C19H31FIN3O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID109476140
Molecular FormulaC19H31FIN3O3
Molecular Weight495.38 g/mol
Exact Mass495.14
IUPAC Namemethyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCCC(=O)OC.I
InChIInChI=1S/C19H30FN3O3.HI/c1-4-16(26-17-10-8-9-15(20)13-17)14-23-19(21-5-2)22-12-7-6-11-18(24)25-3;/h8-10,13,16H,4-7,11-12,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyAWKRLOJAFSPPCX-UHFFFAOYSA-N
XLogP3.50
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111681855
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475585
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109475157
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 109475557
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 109475566

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide (CID 109476140) is methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCCC(=O)OC.I.
What is the InChIKey of methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is AWKRLOJAFSPPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3.HI/c1-4-16(26-17-10-8-9-15(20)13-17)14-23-19(21-5-2)22-12-7-6-11-18(24)25-3;/h8-10,13,16H,4-7,11-12,14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 495.38 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 109476140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).