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

C21H27F3IN5O — CID 110969757

IUPAC2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I
InChIInChI=1S/C21H26F3N5O.HI/c1-25-20(27-14-18-4-2-3-9-26-18)28-15-19(29-10-12-30-13-11-29)16-5-7-17(8-6-16)21(22,23)24;/h2-9,19H,10-15H2,1H3,(H2,25,27,28);1H
InChIKeyVDJCFAZLCKHHRK-UHFFFAOYSA-N
MW549.38 g/mol
LogP3.46
Rot. Bonds6

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

2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110969757) has the molecular formula C21H27F3IN5O and a molecular weight of 549.38 g/mol. Its IUPAC name is 2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110969757
Molecular FormulaC21H27F3IN5O
Molecular Weight549.38 g/mol
Exact Mass549.12
IUPAC Name2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I
InChIInChI=1S/C21H26F3N5O.HI/c1-25-20(27-14-18-4-2-3-9-26-18)28-15-19(29-10-12-30-13-11-29)16-5-7-17(8-6-16)21(22,23)24;/h2-9,19H,10-15H2,1H3,(H2,25,27,28);1H
InChIKeyVDJCFAZLCKHHRK-UHFFFAOYSA-N
XLogP3.46
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.38
LogP ≤ 53.46
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968105
1,2-dimethyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 91641994
1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111867329
2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472431
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260094
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617917
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111406056
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193780
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964805
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111359846
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969958
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110969757) is 2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is VDJCFAZLCKHHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O.HI/c1-25-20(27-14-18-4-2-3-9-26-18)28-15-19(29-10-12-30-13-11-29)16-5-7-17(8-6-16)21(22,23)24;/h2-9,19H,10-15H2,1H3,(H2,25,27,28);1H.
What are the key properties of 2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 549.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110969757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).