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

C14H20ClFIN3 — CID 111962180

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NC1CC1C.I
InChIInChI=1S/C14H19ClFN3.HI/c1-3-17-14(19-13-6-9(13)2)18-8-10-4-5-12(16)11(15)7-10;/h4-5,7,9,13H,3,6,8H2,1-2H3,(H2,17,18,19);1H
InChIKeyQIIJJAVHQASHBN-UHFFFAOYSA-N
MW411.69 g/mol
LogP3.56
Rot. Bonds4

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

2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111962180) 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-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111962180
Molecular FormulaC14H20ClFIN3
Molecular Weight411.69 g/mol
Exact Mass411.04
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NC1CC1C.I
InChIInChI=1S/C14H19ClFN3.HI/c1-3-17-14(19-13-6-9(13)2)18-8-10-4-5-12(16)11(15)7-10;/h4-5,7,9,13H,3,6,8H2,1-2H3,(H2,17,18,19);1H
InChIKeyQIIJJAVHQASHBN-UHFFFAOYSA-N
XLogP3.56
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
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-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110992777
2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869329
1-ethyl-3-(2-methylcyclopropyl)-2-(naphthalen-2-ylmethyl)guanidine
CID 111961429
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180586
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963547
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111961455
N-ethyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111961032
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896004
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963318

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111962180) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(Cl)c1)NC1CC1C.I.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is QIIJJAVHQASHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3.HI/c1-3-17-14(19-13-6-9(13)2)18-8-10-4-5-12(16)11(15)7-10;/h4-5,7,9,13H,3,6,8H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 411.69 g/mol, XLogP of 3.56, 4 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-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111962180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).