1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine

C17H26FN3O2 — CID 111266329

IUPAC1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCC(O)COCC1CC1
InChIInChI=1S/C17H26FN3O2/c1-2-19-17(20-9-14-5-3-4-6-16(14)18)21-10-15(22)12-23-11-13-7-8-13/h3-6,13,15,22H,2,7-12H2,1H3,(H2,19,20,21)
InChIKeyPRSQUAIECAXTAI-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.67
Rot. Bonds9

About 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine

1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine (PubChem CID 111266329) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
PubChem CID111266329
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCC(O)COCC1CC1
InChIInChI=1S/C17H26FN3O2/c1-2-19-17(20-9-14-5-3-4-6-16(14)18)21-10-15(22)12-23-11-13-7-8-13/h3-6,13,15,22H,2,7-12H2,1H3,(H2,19,20,21)
InChIKeyPRSQUAIECAXTAI-UHFFFAOYSA-N
XLogP1.67
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265085
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111362930
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981028
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-hydroxy-2-methylpropyl)guanidine
CID 111267053
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide
CID 111265244
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647302
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111266648
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111757247
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712623
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110978267

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine (CID 111266329) is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1F)NCC(O)COCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
The InChIKey is PRSQUAIECAXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-2-19-17(20-9-14-5-3-4-6-16(14)18)21-10-15(22)12-23-11-13-7-8-13/h3-6,13,15,22H,2,7-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine has a molecular weight of 323.41 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111266329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).