1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C18H31FIN3O2 — CID 111833324

IUPAC1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(OCC)c(F)c1.I
InChIInChI=1S/C18H30FN3O2.HI/c1-4-6-11-23-12-7-10-21-18(20-3)22-14-15-8-9-17(24-5-2)16(19)13-15;/h8-9,13H,4-7,10-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyMPCOBJFNXZRFAK-UHFFFAOYSA-N
MW467.37 g/mol
LogP3.71
Rot. Bonds11

About 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111833324) has the molecular formula C18H31FIN3O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111833324
Molecular FormulaC18H31FIN3O2
Molecular Weight467.37 g/mol
Exact Mass467.14
IUPAC Name1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(OCC)c(F)c1.I
InChIInChI=1S/C18H30FN3O2.HI/c1-4-6-11-23-12-7-10-21-18(20-3)22-14-15-8-9-17(24-5-2)16(19)13-15;/h8-9,13H,4-7,10-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyMPCOBJFNXZRFAK-UHFFFAOYSA-N
XLogP3.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.71
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

1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055
1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine
CID 111783119
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111833330
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833372
1-(3-butoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111239614

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111833324) is 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1ccc(OCC)c(F)c1.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MPCOBJFNXZRFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O2.HI/c1-4-6-11-23-12-7-10-21-18(20-3)22-14-15-8-9-17(24-5-2)16(19)13-15;/h8-9,13H,4-7,10-12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 467.37 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111833324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).