1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C16H24F3N3O2 — CID 109472791

IUPAC1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCCC(F)(F)F)cc1OC
InChIInChI=1S/C16H24F3N3O2/c1-4-9-24-13-6-5-12(10-14(13)23-3)11-22-15(20-2)21-8-7-16(17,18)19/h5-6,10H,4,7-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyGFYRORRXRULDEU-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.10
Rot. Bonds8

About 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472791) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472791
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCCC(F)(F)F)cc1OC
InChIInChI=1S/C16H24F3N3O2/c1-4-9-24-13-6-5-12(10-14(13)23-3)11-22-15(20-2)21-8-7-16(17,18)19/h5-6,10H,4,7-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyGFYRORRXRULDEU-UHFFFAOYSA-N
XLogP3.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474065
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472049
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136
1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111944307
1-[(3-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111876615
1-(2-ethoxyethyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111896732
1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111222779
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471948
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939285
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-(furan-2-ylmethyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110933741

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472791) is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCCOc1ccc(CN/C(=N/C)NCCC(F)(F)F)cc1OC.
What is the InChIKey of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is GFYRORRXRULDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-4-9-24-13-6-5-12(10-14(13)23-3)11-22-15(20-2)21-8-7-16(17,18)19/h5-6,10H,4,7-9,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 347.38 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).