1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine

C16H26FN3O — CID 111846547

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine
SMILESC/N=C(\NCCCCCOC)NCc1ccc(C)c(F)c1
InChIInChI=1S/C16H26FN3O/c1-13-7-8-14(11-15(13)17)12-20-16(18-2)19-9-5-4-6-10-21-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyIDNODVVUCOGHPC-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.62
Rot. Bonds8

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine

1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine (PubChem CID 111846547) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine
PubChem CID111846547
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine
SMILESC/N=C(\NCCCCCOC)NCc1ccc(C)c(F)c1
InChIInChI=1S/C16H26FN3O/c1-13-7-8-14(11-15(13)17)12-20-16(18-2)19-9-5-4-6-10-21-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyIDNODVVUCOGHPC-UHFFFAOYSA-N
XLogP2.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111844727
methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111846420
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111847075
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974222
N-[(3-fluoro-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103654079
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111547928
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235851
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111844628
1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845859
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846772

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine (CID 111846547) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine is C/N=C(\NCCCCCOC)NCc1ccc(C)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine?
The InChIKey is IDNODVVUCOGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-13-7-8-14(11-15(13)17)12-20-16(18-2)19-9-5-4-6-10-21-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine?
1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine has a molecular weight of 295.40 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine is sourced from PubChem (CID 111846547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).