ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide

C18H29FIN3O3 — CID 111681853

IUPACethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCC(=O)OCC.I
InChIInChI=1S/C18H28FN3O3.HI/c1-4-20-18(21-11-7-10-17(23)24-5-2)22-13-14(3)25-16-9-6-8-15(19)12-16;/h6,8-9,12,14H,4-5,7,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyCIPWTSDHKPTDHB-UHFFFAOYSA-N
MW481.35 g/mol
LogP3.11
Rot. Bonds10

About ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111681853) has the molecular formula C18H29FIN3O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111681853
Molecular FormulaC18H29FIN3O3
Molecular Weight481.35 g/mol
Exact Mass481.12
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCC(=O)OCC.I
InChIInChI=1S/C18H28FN3O3.HI/c1-4-20-18(21-11-7-10-17(23)24-5-2)22-13-14(3)25-16-9-6-8-15(19)12-16;/h6,8-9,12,14H,4-5,7,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyCIPWTSDHKPTDHB-UHFFFAOYSA-N
XLogP3.11
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 53.11
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-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111503332
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 111503219
ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111639461
N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111681605
3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111681230
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylcyclopropyl)guanidine
CID 111681364

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide (CID 111681853) is ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCC(=O)OCC.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is CIPWTSDHKPTDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3.HI/c1-4-20-18(21-11-7-10-17(23)24-5-2)22-13-14(3)25-16-9-6-8-15(19)12-16;/h6,8-9,12,14H,4-5,7,10-11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 481.35 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111681853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).