1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C21H28FIN4 — CID 109404012

IUPAC1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2F)CC1)NCCc1ccncc1C.I
InChIInChI=1S/C21H27FN4.HI/c1-3-24-20(25-13-9-17-8-12-23-14-16(17)2)26-15-21(10-11-21)18-6-4-5-7-19(18)22;/h4-8,12,14H,3,9-11,13,15H2,1-2H3,(H2,24,25,26);1H
InChIKeyFZQTXVBUXOLLDR-UHFFFAOYSA-N
MW482.39 g/mol
LogP3.98
Rot. Bonds7

About 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109404012) has the molecular formula C21H28FIN4 and a molecular weight of 482.39 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109404012
Molecular FormulaC21H28FIN4
Molecular Weight482.39 g/mol
Exact Mass482.13
IUPAC Name1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2F)CC1)NCCc1ccncc1C.I
InChIInChI=1S/C21H27FN4.HI/c1-3-24-20(25-13-9-17-8-12-23-14-16(17)2)26-15-21(10-11-21)18-6-4-5-7-19(18)22;/h4-8,12,14H,3,9-11,13,15H2,1-2H3,(H2,24,25,26);1H
InChIKeyFZQTXVBUXOLLDR-UHFFFAOYSA-N
XLogP3.98
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404435
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402744
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406850
1-ethyl-2-(2-methylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401423
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111794559
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 109402589
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400928
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474960
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401952
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343948
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110941791
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 109403505

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109404012) is 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2F)CC1)NCCc1ccncc1C.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is FZQTXVBUXOLLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4.HI/c1-3-24-20(25-13-9-17-8-12-23-14-16(17)2)26-15-21(10-11-21)18-6-4-5-7-19(18)22;/h4-8,12,14H,3,9-11,13,15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 482.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109404012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).