3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C18H29FIN3O — CID 111306551

IUPAC3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCC1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C18H28FN3O.HI/c1-20-18(21-12-5-13-23-17-6-3-4-7-17)22(2)14-15-8-10-16(19)11-9-15;/h8-11,17H,3-7,12-14H2,1-2H3,(H,20,21);1H
InChIKeyZHCACGAJKBEOSN-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.80
Rot. Bonds7

About 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111306551) has the molecular formula C18H29FIN3O and a molecular weight of 449.35 g/mol. Its IUPAC name is 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111306551
Molecular FormulaC18H29FIN3O
Molecular Weight449.35 g/mol
Exact Mass449.13
IUPAC Name3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCC1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C18H28FN3O.HI/c1-20-18(21-12-5-13-23-17-6-3-4-7-17)22(2)14-15-8-10-16(19)11-9-15;/h8-11,17H,3-7,12-14H2,1-2H3,(H,20,21);1H
InChIKeyZHCACGAJKBEOSN-UHFFFAOYSA-N
XLogP3.80
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(3-cyclopentyloxypropyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285014
1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307325
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307959
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111306587
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296083
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111307960
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111307596
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512
3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285372
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230993

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111306551) is 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCOC1CCCC1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is ZHCACGAJKBEOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O.HI/c1-20-18(21-12-5-13-23-17-6-3-4-7-17)22(2)14-15-8-10-16(19)11-9-15;/h8-11,17H,3-7,12-14H2,1-2H3,(H,20,21);1H.
What are the key properties of 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 449.35 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111306551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).