1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine

C16H26FN3 — CID 111227779

IUPAC1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine
SMILESCCCN/C(=N/CC(C)(C)c1ccccc1F)NCC
InChIInChI=1S/C16H26FN3/c1-5-11-19-15(18-6-2)20-12-16(3,4)13-9-7-8-10-14(13)17/h7-10H,5-6,11-12H2,1-4H3,(H2,18,19,20)
InChIKeySOSMBZGZKZDNQV-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.07
Rot. Bonds6

About 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine

1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine (PubChem CID 111227779) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine
PubChem CID111227779
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine
SMILESCCCN/C(=N/CC(C)(C)c1ccccc1F)NCC
InChIInChI=1S/C16H26FN3/c1-5-11-19-15(18-6-2)20-12-16(3,4)13-9-7-8-10-14(13)17/h7-10H,5-6,11-12H2,1-4H3,(H2,18,19,20)
InChIKeySOSMBZGZKZDNQV-UHFFFAOYSA-N
XLogP3.07
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-cyclopropyl-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine
CID 110988794
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
CID 111225902
1-ethyl-3-(2-methoxyethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 110940215
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111143651
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110942065
1-ethyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969830
2-[2-(2-fluorophenyl)-2-methylpropyl]-1-propan-2-ylguanidine
CID 111095348
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967659
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-ethyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954198
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine (CID 111227779) is 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine is CCCN/C(=N/CC(C)(C)c1ccccc1F)NCC.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine?
The InChIKey is SOSMBZGZKZDNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3/c1-5-11-19-15(18-6-2)20-12-16(3,4)13-9-7-8-10-14(13)17/h7-10H,5-6,11-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine?
1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine has a molecular weight of 279.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine is sourced from PubChem (CID 111227779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).