3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C18H30F3IN4O — CID 111272148

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C18H29F3N4O.HI/c1-5-22-17(23-11-6-12-24(2)14-18(19,20)21)25(3)13-15-7-9-16(26-4)10-8-15;/h7-10H,5-6,11-14H2,1-4H3,(H,22,23);1H
InChIKeyJXGYIEKJYPVFLM-UHFFFAOYSA-N
MW502.36 g/mol
LogP3.59
Rot. Bonds9

About 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111272148) has the molecular formula C18H30F3IN4O and a molecular weight of 502.36 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111272148
Molecular FormulaC18H30F3IN4O
Molecular Weight502.36 g/mol
Exact Mass502.14
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C18H29F3N4O.HI/c1-5-22-17(23-11-6-12-24(2)14-18(19,20)21)25(3)13-15-7-9-16(26-4)10-8-15;/h7-10H,5-6,11-14H2,1-4H3,(H,22,23);1H
InChIKeyJXGYIEKJYPVFLM-UHFFFAOYSA-N
XLogP3.59
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111307280
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
CID 111271258
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
methyl 7-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]heptanoate;hydroiodide
CID 111271736
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methylguanidine;hydroiodide
CID 111307093
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299116
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111271406
N-cyclopropyl-4-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111271659
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111288235

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111272148) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is JXGYIEKJYPVFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O.HI/c1-5-22-17(23-11-6-12-24(2)14-18(19,20)21)25(3)13-15-7-9-16(26-4)10-8-15;/h7-10H,5-6,11-14H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 502.36 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111272148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).