2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide

C23H29FIN5O — CID 111996080

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C23H28FN5O.HI/c1-3-26-23(27-15-18-12-17(14-25)9-10-22(18)24)28-19-6-5-11-29(16-19)20-7-4-8-21(13-20)30-2;/h4,7-10,12-13,19H,3,5-6,11,15-16H2,1-2H3,(H2,26,27,28);1H
InChIKeyKCRRYVFNAKIROU-UHFFFAOYSA-N
MW537.42 g/mol
LogP4.05
Rot. Bonds6

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide (PubChem CID 111996080) has the molecular formula C23H29FIN5O and a molecular weight of 537.42 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
PubChem CID111996080
Molecular FormulaC23H29FIN5O
Molecular Weight537.42 g/mol
Exact Mass537.14
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C23H28FN5O.HI/c1-3-26-23(27-15-18-12-17(14-25)9-10-22(18)24)28-19-6-5-11-29(16-19)20-7-4-8-21(13-20)30-2;/h4,7-10,12-13,19H,3,5-6,11,15-16H2,1-2H3,(H2,26,27,28);1H
InChIKeyKCRRYVFNAKIROU-UHFFFAOYSA-N
XLogP4.05
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 54.05
H-Bond Donors ≤ 52
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

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111997004
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine
CID 111996305
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763
2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111994847
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine
CID 109405835
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111996580
2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111925589
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 111996581
1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405842
N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111996415
1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111996058

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide (CID 111996080) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCCN(c2cccc(OC)c2)C1.I.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide?
The InChIKey is KCRRYVFNAKIROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.HI/c1-3-26-23(27-15-18-12-17(14-25)9-10-22(18)24)28-19-6-5-11-29(16-19)20-7-4-8-21(13-20)30-2;/h4,7-10,12-13,19H,3,5-6,11,15-16H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide has a molecular weight of 537.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111996080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).