1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide

C17H21ClIN3O — CID 111032317

IUPAC1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccccc1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O.HI/c18-15-6-8-16(9-7-15)22-13-12-21-17(19)20-11-10-14-4-2-1-3-5-14;/h1-9H,10-13H2,(H3,19,20,21);1H
InChIKeyGUOJCXRYGOQQQL-UHFFFAOYSA-N
MW445.73 g/mol
LogP3.48
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide

1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111032317) has the molecular formula C17H21ClIN3O and a molecular weight of 445.73 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111032317
Molecular FormulaC17H21ClIN3O
Molecular Weight445.73 g/mol
Exact Mass445.04
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccccc1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O.HI/c18-15-6-8-16(9-7-15)22-13-12-21-17(19)20-11-10-14-4-2-1-3-5-14;/h1-9H,10-13H2,(H3,19,20,21);1H
InChIKeyGUOJCXRYGOQQQL-UHFFFAOYSA-N
XLogP3.48
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.73
LogP ≤ 53.48
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-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
CID 111072013
1-[2-(3-chlorophenyl)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111031333
1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111032330
1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
CID 75532358
1-[2-(4-methylphenoxy)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111026860
3-(4-chlorophenoxy)-N-(2-phenylethyl)propan-1-amine
CID 82097635
N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111027913
2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075226
N-[2-(4-chlorophenoxy)ethyl]-2-phenylethanamine;oxalic acid
CID 2936042

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide (CID 111032317) is 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\CCc1ccccc1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is GUOJCXRYGOQQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O.HI/c18-15-6-8-16(9-7-15)22-13-12-21-17(19)20-11-10-14-4-2-1-3-5-14;/h1-9H,10-13H2,(H3,19,20,21);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide?
1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 445.73 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111032317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).