1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide

C17H30FIN4O — CID 111968574

IUPAC1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCN(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C17H29FN4O.HI/c1-4-23-13-5-10-20-17(19-2)21-11-12-22(3)14-15-6-8-16(18)9-7-15;/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyBHPMFACJYPWCPR-UHFFFAOYSA-N
MW452.36 g/mol
LogP2.47
Rot. Bonds10

About 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide

1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111968574) has the molecular formula C17H30FIN4O and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111968574
Molecular FormulaC17H30FIN4O
Molecular Weight452.36 g/mol
Exact Mass452.14
IUPAC Name1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCN(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C17H29FN4O.HI/c1-4-23-13-5-10-20-17(19-2)21-11-12-22(3)14-15-6-8-16(18)9-7-15;/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyBHPMFACJYPWCPR-UHFFFAOYSA-N
XLogP2.47
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.47
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-[3-(cyclopropylmethoxy)propyl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine
CID 111969103
1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944914
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[3-[benzyl(methyl)amino]propyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896924
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-[2-[benzyl(methyl)amino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111392568
1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
1-[2-[benzyl(methyl)amino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232999
1-(3-ethoxypropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111221933
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111652307

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide (CID 111968574) is 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCCN(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BHPMFACJYPWCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O.HI/c1-4-23-13-5-10-20-17(19-2)21-11-12-22(3)14-15-6-8-16(18)9-7-15;/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 452.36 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111968574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).