1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

C16H25F2N3O — CID 111902045

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCc1cc(F)ccc1F
InChIInChI=1S/C16H25F2N3O/c1-12(2)6-8-22-9-7-20-16(19-3)21-11-13-10-14(17)4-5-15(13)18/h4-5,10,12H,6-9,11H2,1-3H3,(H2,19,20,21)
InChIKeyQMHOTNNDKKEZRQ-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.69
Rot. Bonds8

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 111902045) has the molecular formula C16H25F2N3O and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID111902045
Molecular FormulaC16H25F2N3O
Molecular Weight313.39 g/mol
Exact Mass313.20
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCc1cc(F)ccc1F
InChIInChI=1S/C16H25F2N3O/c1-12(2)6-8-22-9-7-20-16(19-3)21-11-13-10-14(17)4-5-15(13)18/h4-5,10,12H,6-9,11H2,1-3H3,(H2,19,20,21)
InChIKeyQMHOTNNDKKEZRQ-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.69
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-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111362701
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360528
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111175339
1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970875
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589
1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111787025
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111714414
3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111902342
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 111902045) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is C/N=C(\NCCOCCC(C)C)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is QMHOTNNDKKEZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O/c1-12(2)6-8-22-9-7-20-16(19-3)21-11-13-10-14(17)4-5-15(13)18/h4-5,10,12H,6-9,11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 313.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 111902045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).