1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C16H24F3N3O — CID 109472789

IUPAC1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCOc1cccc(CN/C(=N/C)NCCC(F)(F)F)c1
InChIInChI=1S/C16H24F3N3O/c1-3-4-10-23-14-7-5-6-13(11-14)12-22-15(20-2)21-9-8-16(17,18)19/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,20,21,22)
InChIKeyXMFFORWOYNHVSE-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.48
Rot. Bonds8

About 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472789) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472789
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCOc1cccc(CN/C(=N/C)NCCC(F)(F)F)c1
InChIInChI=1S/C16H24F3N3O/c1-3-4-10-23-14-7-5-6-13(11-14)12-22-15(20-2)21-9-8-16(17,18)19/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,20,21,22)
InChIKeyXMFFORWOYNHVSE-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.48
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'}

Analyze 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471948
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111129243
tert-butyl N-[2-[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884777
1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893146
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627161
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474015
1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869309
1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111356535
1-[2-(2-butoxyethoxy)ethyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111694143
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377940

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472789) is 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCCCOc1cccc(CN/C(=N/C)NCCC(F)(F)F)c1.
What is the InChIKey of 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XMFFORWOYNHVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-3-4-10-23-14-7-5-6-13(11-14)12-22-15(20-2)21-9-8-16(17,18)19/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 331.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).