2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

C15H27F2IN6O — CID 111021166

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)N1CCOCC1.I
InChIInChI=1S/C15H26F2N6O.HI/c1-3-18-15(20-10-12(2)22-6-8-24-9-7-22)21-11-13-19-4-5-23(13)14(16)17;/h4-5,12,14H,3,6-11H2,1-2H3,(H2,18,20,21);1H
InChIKeyTWKYDVHFVYMTNU-UHFFFAOYSA-N
MW472.32 g/mol
LogP1.67
Rot. Bonds7

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111021166) has the molecular formula C15H27F2IN6O and a molecular weight of 472.32 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111021166
Molecular FormulaC15H27F2IN6O
Molecular Weight472.32 g/mol
Exact Mass472.13
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)N1CCOCC1.I
InChIInChI=1S/C15H26F2N6O.HI/c1-3-18-15(20-10-12(2)22-6-8-24-9-7-22)21-11-13-19-4-5-23(13)14(16)17;/h4-5,12,14H,3,6-11H2,1-2H3,(H2,18,20,21);1H
InChIKeyTWKYDVHFVYMTNU-UHFFFAOYSA-N
XLogP1.67
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 51.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 110944014
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111357016
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930271
1-cyclohexyl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110957619
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111022029
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111020934
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111020732
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111022082
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111020904
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256010
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,3-diphenylpropyl)-3-ethylguanidine;hydroiodide
CID 109389612
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020735

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111021166) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1nccn1C(F)F)NCC(C)N1CCOCC1.I.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is TWKYDVHFVYMTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N6O.HI/c1-3-18-15(20-10-12(2)22-6-8-24-9-7-22)21-11-13-19-4-5-23(13)14(16)17;/h4-5,12,14H,3,6-11H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 472.32 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111021166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).