1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

C14H24F3IN6O — CID 111773979

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNc1nccc(C(F)(F)F)n1)NC(C)COC.I
InChIInChI=1S/C14H23F3N6O.HI/c1-4-18-12(22-10(2)9-24-3)20-7-8-21-13-19-6-5-11(23-13)14(15,16)17;/h5-6,10H,4,7-9H2,1-3H3,(H2,18,20,22)(H,19,21,23);1H
InChIKeyXHIODRRITZLEFN-UHFFFAOYSA-N
MW476.29 g/mol
LogP2.12
Rot. Bonds8

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111773979) has the molecular formula C14H24F3IN6O and a molecular weight of 476.29 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
PubChem CID111773979
Molecular FormulaC14H24F3IN6O
Molecular Weight476.29 g/mol
Exact Mass476.10
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNc1nccc(C(F)(F)F)n1)NC(C)COC.I
InChIInChI=1S/C14H23F3N6O.HI/c1-4-18-12(22-10(2)9-24-3)20-7-8-21-13-19-6-5-11(23-13)14(15,16)17;/h5-6,10H,4,7-9H2,1-3H3,(H2,18,20,22)(H,19,21,23);1H
InChIKeyXHIODRRITZLEFN-UHFFFAOYSA-N
XLogP2.12
TPSA83.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 52.12
H-Bond Donors ≤ 53
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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111771466
1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111772123
N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 115586276
1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111773138
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111794401
2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236951
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111235880
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111772563
1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111800929
2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111234908
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (CID 111773979) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNc1nccc(C(F)(F)F)n1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is XHIODRRITZLEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N6O.HI/c1-4-18-12(22-10(2)9-24-3)20-7-8-21-13-19-6-5-11(23-13)14(15,16)17;/h5-6,10H,4,7-9H2,1-3H3,(H2,18,20,22)(H,19,21,23);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 476.29 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111773979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).