2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C18H19F3N4O2 — CID 111807576

IUPAC2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1ccnc(OCC2CC2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)27-15-5-3-14(4-6-15)25-17(22)24-10-13-7-8-23-16(9-13)26-11-12-1-2-12/h3-9,12H,1-2,10-11H2,(H3,22,24,25)
InChIKeyRHCGVJVXPJGCQW-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.70
Rot. Bonds7

About 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111807576) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111807576
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1ccnc(OCC2CC2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)27-15-5-3-14(4-6-15)25-17(22)24-10-13-7-8-23-16(9-13)26-11-12-1-2-12/h3-9,12H,1-2,10-11H2,(H3,22,24,25)
InChIKeyRHCGVJVXPJGCQW-UHFFFAOYSA-N
XLogP3.70
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111807593
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(4-methylphenyl)guanidine
CID 111807580
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111807569
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111812917
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111807589
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086703
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050182
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111807576) is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\Cc1ccnc(OCC2CC2)c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is RHCGVJVXPJGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)27-15-5-3-14(4-6-15)25-17(22)24-10-13-7-8-23-16(9-13)26-11-12-1-2-12/h3-9,12H,1-2,10-11H2,(H3,22,24,25).
What are the key properties of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 380.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111807576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).