1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine

C15H24FN3O2 — CID 111222577

IUPAC1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(OC)c(F)c1
InChIInChI=1S/C15H24FN3O2/c1-4-21-9-5-8-18-15(17-2)19-11-12-6-7-14(20-3)13(16)10-12/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,17,18,19)
InChIKeyFLMXZLVAGAESBB-UHFFFAOYSA-N
MW297.37 g/mol
LogP1.93
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine

1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111222577) has the molecular formula C15H24FN3O2 and a molecular weight of 297.37 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111222577
Molecular FormulaC15H24FN3O2
Molecular Weight297.37 g/mol
Exact Mass297.19
IUPAC Name1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(OC)c(F)c1
InChIInChI=1S/C15H24FN3O2/c1-4-21-9-5-8-18-15(17-2)19-11-12-6-7-14(20-3)13(16)10-12/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,17,18,19)
InChIKeyFLMXZLVAGAESBB-UHFFFAOYSA-N
XLogP1.93
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.93
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'}

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Related Compounds

1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833324
1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111945451
1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111222779
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925126
1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111944307
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276756
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
1-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine (CID 111222577) is 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine is CCOCCCN/C(=N\C)NCc1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is FLMXZLVAGAESBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O2/c1-4-21-9-5-8-18-15(17-2)19-11-12-6-7-14(20-3)13(16)10-12/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine?
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 297.37 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111222577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).