1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide

C20H32FIN4O — CID 111993920

IUPAC1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
SMILESC=C(C)CN1CCC(N/C(=N/CC(O)c2ccc(F)cc2)NCC)CC1.I
InChIInChI=1S/C20H31FN4O.HI/c1-4-22-20(23-13-19(26)16-5-7-17(21)8-6-16)24-18-9-11-25(12-10-18)14-15(2)3;/h5-8,18-19,26H,2,4,9-14H2,1,3H3,(H2,22,23,24);1H
InChIKeyMUAXKTJDHDUCMS-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.07
Rot. Bonds7

About 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide

1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111993920) has the molecular formula C20H32FIN4O and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111993920
Molecular FormulaC20H32FIN4O
Molecular Weight490.41 g/mol
Exact Mass490.16
IUPAC Name1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
SMILESC=C(C)CN1CCC(N/C(=N/CC(O)c2ccc(F)cc2)NCC)CC1.I
InChIInChI=1S/C20H31FN4O.HI/c1-4-22-20(23-13-19(26)16-5-7-17(21)8-6-16)24-18-9-11-25(12-10-18)14-15(2)3;/h5-8,18-19,26H,2,4,9-14H2,1,3H3,(H2,22,23,24);1H
InChIKeyMUAXKTJDHDUCMS-UHFFFAOYSA-N
XLogP3.07
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111995442
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111995443
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 111995419
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111994908
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111994909
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111997672
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993524
2-[4-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111991151
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111990566
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide (CID 111993920) is 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide is C=C(C)CN1CCC(N/C(=N/CC(O)c2ccc(F)cc2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is MUAXKTJDHDUCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O.HI/c1-4-22-20(23-13-19(26)16-5-7-17(21)8-6-16)24-18-9-11-25(12-10-18)14-15(2)3;/h5-8,18-19,26H,2,4,9-14H2,1,3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 490.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111993920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).