1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C21H29F3N6O — CID 111954269

IUPAC1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1
InChIInChI=1S/C21H29F3N6O/c1-3-25-20(26-14-18-8-9-28-29(18)2)27-15-19(30-10-12-31-13-11-30)16-4-6-17(7-5-16)21(22,23)24/h4-9,19H,3,10-15H2,1-2H3,(H2,25,26,27)
InChIKeyKOVYWHYCNVYFRQ-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.57
Rot. Bonds7

About 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111954269) has the molecular formula C21H29F3N6O and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111954269
Molecular FormulaC21H29F3N6O
Molecular Weight438.50 g/mol
Exact Mass438.24
IUPAC Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1
InChIInChI=1S/C21H29F3N6O/c1-3-25-20(26-14-18-8-9-28-29(18)2)27-15-19(30-10-12-31-13-11-30)16-4-6-17(7-5-16)21(22,23)24/h4-9,19H,3,10-15H2,1-2H3,(H2,25,26,27)
InChIKeyKOVYWHYCNVYFRQ-UHFFFAOYSA-N
XLogP2.57
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953833
1,2-dimethyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 91641994
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111020904
1-ethyl-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-prop-2-enylguanidine
CID 110981737
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111784183
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472431
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953786
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111954000
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111955987
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111309558
1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 110975304

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111954269) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is KOVYWHYCNVYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6O/c1-3-25-20(26-14-18-8-9-28-29(18)2)27-15-19(30-10-12-31-13-11-30)16-4-6-17(7-5-16)21(22,23)24/h4-9,19H,3,10-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 438.50 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111954269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).