1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide

C14H23ClIN3O — CID 111024774

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C14H22ClN3O.HI/c1-2-19-11-3-9-17-14(16)18-10-8-12-4-6-13(15)7-5-12;/h4-7H,2-3,8-11H2,1H3,(H3,16,17,18);1H
InChIKeyJWHGWSHIKGEEBE-UHFFFAOYSA-N
MW411.72 g/mol
LogP2.83
Rot. Bonds8

About 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111024774) has the molecular formula C14H23ClIN3O and a molecular weight of 411.72 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111024774
Molecular FormulaC14H23ClIN3O
Molecular Weight411.72 g/mol
Exact Mass411.06
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C14H22ClN3O.HI/c1-2-19-11-3-9-17-14(16)18-10-8-12-4-6-13(15)7-5-12;/h4-7H,2-3,8-11H2,1H3,(H3,16,17,18);1H
InChIKeyJWHGWSHIKGEEBE-UHFFFAOYSA-N
XLogP2.83
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.72
LogP ≤ 52.83
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

2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111032330
1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
CID 62362687
1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111026047
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 109467900
2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111035389
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine
CID 109467901
1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111196507
N'-[2-(4-chlorophenyl)ethyl]-N-(3-ethoxypropyl)oxamide
CID 125144861
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018539
1-[2-(4-ethylphenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111435778

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide (CID 111024774) is 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCC/N=C(\N)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is JWHGWSHIKGEEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O.HI/c1-2-19-11-3-9-17-14(16)18-10-8-12-4-6-13(15)7-5-12;/h4-7H,2-3,8-11H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 411.72 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111024774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).