1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C19H31F2IN4O — CID 111994414

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC1CCN(CC(F)F)CC1.I
InChIInChI=1S/C19H30F2N4O.HI/c1-2-22-19(23-13-17(26)12-15-6-4-3-5-7-15)24-16-8-10-25(11-9-16)14-18(20)21;/h3-7,16-18,26H,2,8-14H2,1H3,(H2,22,23,24);1H
InChIKeyOQXUYFYYISDVHB-UHFFFAOYSA-N
MW496.38 g/mol
LogP2.49
Rot. Bonds8

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111994414) has the molecular formula C19H31F2IN4O and a molecular weight of 496.38 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111994414
Molecular FormulaC19H31F2IN4O
Molecular Weight496.38 g/mol
Exact Mass496.15
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC1CCN(CC(F)F)CC1.I
InChIInChI=1S/C19H30F2N4O.HI/c1-2-22-19(23-13-17(26)12-15-6-4-3-5-7-15)24-16-8-10-25(11-9-16)14-18(20)21;/h3-7,16-18,26H,2,8-14H2,1H3,(H2,22,23,24);1H
InChIKeyOQXUYFYYISDVHB-UHFFFAOYSA-N
XLogP2.49
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111993968
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992624
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993761
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111978191
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111997204
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992220
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111998808
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017379
2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111993380
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111999693

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111994414) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)Cc1ccccc1)NC1CCN(CC(F)F)CC1.I.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is OQXUYFYYISDVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O.HI/c1-2-22-19(23-13-17(26)12-15-6-4-3-5-7-15)24-16-8-10-25(11-9-16)14-18(20)21;/h3-7,16-18,26H,2,8-14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 496.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111994414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).