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

C14H20ClFIN3 — CID 111869329

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCC1CC1.I
InChIInChI=1S/C14H19ClFN3.HI/c1-2-17-14(18-8-10-3-4-10)19-9-11-5-6-13(16)12(15)7-11;/h5-7,10H,2-4,8-9H2,1H3,(H2,17,18,19);1H
InChIKeyAZKLKNXBFXRJJK-UHFFFAOYSA-N
MW411.69 g/mol
LogP3.56
Rot. Bonds5

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

2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111869329) has the molecular formula C14H20ClFIN3 and a molecular weight of 411.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
PubChem CID111869329
Molecular FormulaC14H20ClFIN3
Molecular Weight411.69 g/mol
Exact Mass411.04
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCC1CC1.I
InChIInChI=1S/C14H19ClFN3.HI/c1-2-17-14(18-8-10-3-4-10)19-9-11-5-6-13(16)12(15)7-11;/h5-7,10H,2-4,8-9H2,1H3,(H2,17,18,19);1H
InChIKeyAZKLKNXBFXRJJK-UHFFFAOYSA-N
XLogP3.56
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.69
LogP ≤ 53.56
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

1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111845717
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110992777
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180586
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962180
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896004
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111870307
1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111867535
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111868064
1-(cyclopropylmethyl)-3-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine
CID 111870192
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111176494

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide (CID 111869329) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(Cl)c1)NCC1CC1.I.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is AZKLKNXBFXRJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3.HI/c1-2-17-14(18-8-10-3-4-10)19-9-11-5-6-13(16)12(15)7-11;/h5-7,10H,2-4,8-9H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 411.69 g/mol, XLogP of 3.56, 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-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111869329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).