2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

C14H22ClFIN3 — CID 111180586

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCC(C)C.I
InChIInChI=1S/C14H21ClFN3.HI/c1-4-17-14(18-8-10(2)3)19-9-11-5-6-13(16)12(15)7-11;/h5-7,10H,4,8-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyMOOGDFIRLHPKQD-UHFFFAOYSA-N
MW413.71 g/mol
LogP3.81
Rot. Bonds5

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

2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111180586) has the molecular formula C14H22ClFIN3 and a molecular weight of 413.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111180586
Molecular FormulaC14H22ClFIN3
Molecular Weight413.71 g/mol
Exact Mass413.05
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCC(C)C.I
InChIInChI=1S/C14H21ClFN3.HI/c1-4-17-14(18-8-10(2)3)19-9-11-5-6-13(16)12(15)7-11;/h5-7,10H,4,8-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyMOOGDFIRLHPKQD-UHFFFAOYSA-N
XLogP3.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 53.81
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'}

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869329
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896004
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178981
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962180
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179792
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187317
2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111749831
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110992777
1-ethyl-3-(2-methylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111966998
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613820
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616262
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419293

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111180586) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(Cl)c1)NCC(C)C.I.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is MOOGDFIRLHPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3.HI/c1-4-17-14(18-8-10(2)3)19-9-11-5-6-13(16)12(15)7-11;/h5-7,10H,4,8-9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 413.71 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111180586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).