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

C21H34F3IN4O3 — CID 111406056

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I
InChIInChI=1S/C21H33F3N4O3.HI/c1-25-20(26-8-3-11-30-15-14-29-2)27-16-19(28-9-12-31-13-10-28)17-4-6-18(7-5-17)21(22,23)24;/h4-7,19H,3,8-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyIODVDYDNPTUIPW-UHFFFAOYSA-N
MW574.43 g/mol
LogP2.91
Rot. Bonds11

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

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111406056) has the molecular formula C21H34F3IN4O3 and a molecular weight of 574.43 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111406056
Molecular FormulaC21H34F3IN4O3
Molecular Weight574.43 g/mol
Exact Mass574.16
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I
InChIInChI=1S/C21H33F3N4O3.HI/c1-25-20(26-8-3-11-30-15-14-29-2)27-16-19(28-9-12-31-13-10-28)17-4-6-18(7-5-17)21(22,23)24;/h4-7,19H,3,8-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyIODVDYDNPTUIPW-UHFFFAOYSA-N
XLogP2.91
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111309240
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
1,2-dimethyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 91641994
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405818
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111283614
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326920
1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 110975304
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311912
1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111407150

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111406056) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is IODVDYDNPTUIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O3.HI/c1-25-20(26-8-3-11-30-15-14-29-2)27-16-19(28-9-12-31-13-10-28)17-4-6-18(7-5-17)21(22,23)24;/h4-7,19H,3,8-16H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 574.43 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111406056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).