2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

C14H22ClFIN3O — CID 111896004

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCCOCC.I
InChIInChI=1S/C14H21ClFN3O.HI/c1-3-17-14(18-7-8-20-4-2)19-10-11-5-6-13(16)12(15)9-11;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeySZYBAYGFDNSIDS-UHFFFAOYSA-N
MW429.71 g/mol
LogP3.19
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111896004) has the molecular formula C14H22ClFIN3O and a molecular weight of 429.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
PubChem CID111896004
Molecular FormulaC14H22ClFIN3O
Molecular Weight429.71 g/mol
Exact Mass429.05
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCCOCC.I
InChIInChI=1S/C14H21ClFN3O.HI/c1-3-17-14(18-7-8-20-4-2)19-10-11-5-6-13(16)12(15)9-11;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeySZYBAYGFDNSIDS-UHFFFAOYSA-N
XLogP3.19
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.71
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869329
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180586
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111782612
1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511070
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111895195
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187317
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613820
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846568

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (CID 111896004) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(Cl)c1)NCCOCC.I.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is SZYBAYGFDNSIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3O.HI/c1-3-17-14(18-7-8-20-4-2)19-10-11-5-6-13(16)12(15)9-11;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 429.71 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111896004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).