1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine

C17H26FN3O — CID 109470214

IUPAC1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCc2ccc(F)c(CO)c2)CCC1
InChIInChI=1S/C17H26FN3O/c1-3-17(7-4-8-17)12-21-16(19-2)20-10-13-5-6-15(18)14(9-13)11-22/h5-6,9,22H,3-4,7-8,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyDINQDAUHKAEUFR-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.56
Rot. Bonds6

About 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine

1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 109470214) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine
PubChem CID109470214
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCc2ccc(F)c(CO)c2)CCC1
InChIInChI=1S/C17H26FN3O/c1-3-17(7-4-8-17)12-21-16(19-2)20-10-13-5-6-15(18)14(9-13)11-22/h5-6,9,22H,3-4,7-8,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyDINQDAUHKAEUFR-UHFFFAOYSA-N
XLogP2.56
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1-ethylcyclobutyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109470625
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470020
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470554
4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109469392
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469624
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109469717
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109469503
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
N-ethyl-2-[4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 109470800
3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109470566
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109469665
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109470537

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine (CID 109470214) is 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine is CCC1(CN/C(=N\C)NCc2ccc(F)c(CO)c2)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is DINQDAUHKAEUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O/c1-3-17(7-4-8-17)12-21-16(19-2)20-10-13-5-6-15(18)14(9-13)11-22/h5-6,9,22H,3-4,7-8,10-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine?
1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 307.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109470214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).