1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide

C14H21FIN3 — CID 136926015

IUPAC1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCc1cccc(F)c1)NCC.I
InChIInChI=1S/C14H20FN3.HI/c1-3-9-17-14(16-4-2)18-10-8-12-6-5-7-13(15)11-12;/h3,5-7,11H,1,4,8-10H2,2H3,(H2,16,17,18);1H
InChIKeyRPJQECRKPRYEGE-UHFFFAOYSA-N
MW377.25 g/mol
LogP2.73
Rot. Bonds6

About 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136926015) has the molecular formula C14H21FIN3 and a molecular weight of 377.25 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136926015
Molecular FormulaC14H21FIN3
Molecular Weight377.25 g/mol
Exact Mass377.08
IUPAC Name1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCc1cccc(F)c1)NCC.I
InChIInChI=1S/C14H20FN3.HI/c1-3-9-17-14(16-4-2)18-10-8-12-6-5-7-13(15)11-12;/h3,5-7,11H,1,4,8-10H2,2H3,(H2,16,17,18);1H
InChIKeyRPJQECRKPRYEGE-UHFFFAOYSA-N
XLogP2.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925675
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925495
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111396091
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111395330
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110989245
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111834620
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
1-cyclopentyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110992329
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279
2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926509
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111396127

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 136926015) is 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCc1cccc(F)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is RPJQECRKPRYEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3.HI/c1-3-9-17-14(16-4-2)18-10-8-12-6-5-7-13(15)11-12;/h3,5-7,11H,1,4,8-10H2,2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 377.25 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136926015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).