2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine

C14H22FN3O — CID 111804379

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCCOc1ccc(C/N=C(\N)NCC(C)C)cc1F
InChIInChI=1S/C14H22FN3O/c1-4-19-13-6-5-11(7-12(13)15)9-18-14(16)17-8-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H3,16,17,18)
InChIKeyIOUOZRHACDVBDU-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.28
Rot. Bonds6

About 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine

2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111804379) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
PubChem CID111804379
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCCOc1ccc(C/N=C(\N)NCC(C)C)cc1F
InChIInChI=1S/C14H22FN3O/c1-4-19-13-6-5-11(7-12(13)15)9-18-14(16)17-8-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H3,16,17,18)
InChIKeyIOUOZRHACDVBDU-UHFFFAOYSA-N
XLogP2.28
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
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

2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine
CID 111105561
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111083134
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111805056
1-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111048172
2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111079935

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine (CID 111804379) is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine is CCOc1ccc(C/N=C(\N)NCC(C)C)cc1F.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is IOUOZRHACDVBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-4-19-13-6-5-11(7-12(13)15)9-18-14(16)17-8-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine?
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 267.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111804379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).