1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

C21H36F3IN4O2 — CID 110998758

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H35F3N4O2.HI/c1-5-25-20(27-16(4)9-8-14-28(6-2)7-3)26-15-19(29)17-10-12-18(13-11-17)30-21(22,23)24;/h10-13,16,19,29H,5-9,14-15H2,1-4H3,(H2,25,26,27);1H
InChIKeyFYTPEGNPVHGQHW-UHFFFAOYSA-N
MW560.44 g/mol
LogP4.30
Rot. Bonds12

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 110998758) has the molecular formula C21H36F3IN4O2 and a molecular weight of 560.44 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
PubChem CID110998758
Molecular FormulaC21H36F3IN4O2
Molecular Weight560.44 g/mol
Exact Mass560.18
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H35F3N4O2.HI/c1-5-25-20(27-16(4)9-8-14-28(6-2)7-3)26-15-19(29)17-10-12-18(13-11-17)30-21(22,23)24;/h10-13,16,19,29H,5-9,14-15H2,1-4H3,(H2,25,26,27);1H
InChIKeyFYTPEGNPVHGQHW-UHFFFAOYSA-N
XLogP4.30
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.44
LogP ≤ 54.30
H-Bond Donors ≤ 53
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

1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine
CID 111125123
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237399
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111366493
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 110997969
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179113
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494877
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110997568
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204538
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110998074
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]guanidine;hydroiodide
CID 109495172
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (CID 110998758) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is FYTPEGNPVHGQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3N4O2.HI/c1-5-25-20(27-16(4)9-8-14-28(6-2)7-3)26-15-19(29)17-10-12-18(13-11-17)30-21(22,23)24;/h10-13,16,19,29H,5-9,14-15H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 560.44 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110998758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).