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

C22H29F3IN5O — CID 111300022

IUPAC3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C22H28F3N5O.HI/c1-3-26-21(29(2)16-17-6-8-19(9-7-17)22(23,24)25)28-15-18-5-4-10-27-20(18)30-11-13-31-14-12-30;/h4-10H,3,11-16H2,1-2H3,(H,26,28);1H
InChIKeyRPSZISOCLYYAMG-UHFFFAOYSA-N
MW563.41 g/mol
LogP4.15
Rot. Bonds6

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

3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111300022) has the molecular formula C22H29F3IN5O and a molecular weight of 563.41 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111300022
Molecular FormulaC22H29F3IN5O
Molecular Weight563.41 g/mol
Exact Mass563.14
IUPAC Name3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C22H28F3N5O.HI/c1-3-26-21(29(2)16-17-6-8-19(9-7-17)22(23,24)25)28-15-18-5-4-10-27-20(18)30-11-13-31-14-12-30;/h4-10H,3,11-16H2,1-2H3,(H,26,28);1H
InChIKeyRPSZISOCLYYAMG-UHFFFAOYSA-N
XLogP4.15
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111289599
1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111160359
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111306517
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111271256
3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111300149
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111299306
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299837
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111889359
1-benzyl-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110950565

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111300022) is 3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCOCC1)N(C)Cc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RPSZISOCLYYAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O.HI/c1-3-26-21(29(2)16-17-6-8-19(9-7-17)22(23,24)25)28-15-18-5-4-10-27-20(18)30-11-13-31-14-12-30;/h4-10H,3,11-16H2,1-2H3,(H,26,28);1H.
What are the key properties of 3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 563.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111300022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).