2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide

C18H30IN3O — CID 111812536

IUPAC2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCOC2CCCCCC2)c1.I
InChIInChI=1S/C18H29N3O.HI/c1-2-15-8-7-9-16(14-15)21-18(19)20-12-13-22-17-10-5-3-4-6-11-17;/h7-9,14,17H,2-6,10-13H2,1H3,(H3,19,20,21);1H
InChIKeyWTXBEVGJTPZAPJ-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.33
Rot. Bonds6

About 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide

2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide (PubChem CID 111812536) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
PubChem CID111812536
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCOC2CCCCCC2)c1.I
InChIInChI=1S/C18H29N3O.HI/c1-2-15-8-7-9-16(14-15)21-18(19)20-12-13-22-17-10-5-3-4-6-11-17;/h7-9,14,17H,2-6,10-13H2,1H3,(H3,19,20,21);1H
InChIKeyWTXBEVGJTPZAPJ-UHFFFAOYSA-N
XLogP4.33
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.33
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-cyclopentyloxypropyl)-1-(3-ethylphenyl)guanidine
CID 111090001
2-(2-cycloheptyloxyethyl)-1-phenylguanidine;hydroiodide
CID 111428491
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
2-(5-cyclohexyloxypentyl)-1-(3-methoxyphenyl)guanidine
CID 111808524
2-(2-cycloheptyloxyethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111812567
1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074960
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-2-cyclohexylacetamide
CID 111095574
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
CID 111808468

Frequently Asked Questions

What is the IUPAC name of 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide (CID 111812536) is 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CCOC2CCCCCC2)c1.I.
What is the InChIKey of 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide?
The InChIKey is WTXBEVGJTPZAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-2-15-8-7-9-16(14-15)21-18(19)20-12-13-22-17-10-5-3-4-6-11-17;/h7-9,14,17H,2-6,10-13H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide?
2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111812536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).