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

C19H27FIN5 — CID 111638875

IUPAC1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1cnn(C)c1.I
InChIInChI=1S/C19H26FN5.HI/c1-3-21-18(22-10-7-15-12-24-25(2)13-15)23-14-19(8-9-19)16-5-4-6-17(20)11-16;/h4-6,11-13H,3,7-10,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyGOPVHAHAWGCMTA-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.01
Rot. Bonds7

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

1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111638875) has the molecular formula C19H27FIN5 and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111638875
Molecular FormulaC19H27FIN5
Molecular Weight471.36 g/mol
Exact Mass471.13
IUPAC Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1cnn(C)c1.I
InChIInChI=1S/C19H26FN5.HI/c1-3-21-18(22-10-7-15-12-24-25(2)13-15)23-14-19(8-9-19)16-5-4-6-17(20)11-16;/h4-6,11-13H,3,7-10,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyGOPVHAHAWGCMTA-UHFFFAOYSA-N
XLogP3.01
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
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

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111640065
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111572708
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638269
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111639456
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639137
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
N-[2-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111638716
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188469
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111638861

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111638875) is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1cnn(C)c1.I.
What is the InChIKey of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GOPVHAHAWGCMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5.HI/c1-3-21-18(22-10-7-15-12-24-25(2)13-15)23-14-19(8-9-19)16-5-4-6-17(20)11-16;/h4-6,11-13H,3,7-10,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 471.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111638875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).