1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C19H32IN3O2 — CID 111576248

IUPAC1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccccc1OC.I
InChIInChI=1S/C19H31N3O2.HI/c1-20-19(22-15-16-9-7-8-12-18(16)23-2)21-13-14-24-17-10-5-3-4-6-11-17;/h7-9,12,17H,3-6,10-11,13-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMEXIPMVMFJKBRX-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.72
Rot. Bonds7

About 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111576248) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111576248
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccccc1OC.I
InChIInChI=1S/C19H31N3O2.HI/c1-20-19(22-15-16-9-7-8-12-18(16)23-2)21-13-14-24-17-10-5-3-4-6-11-17;/h7-9,12,17H,3-6,10-11,13-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMEXIPMVMFJKBRX-UHFFFAOYSA-N
XLogP3.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-cyclopentyloxypropyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215490
1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111576071
1-(2-cycloheptyloxyethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575430
1-(2-cycloheptyloxyethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111575546
1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575926
1-(3-cyclopentyloxypropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340712
1-(5-cyclohexyloxypentyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111766075
1-[(2-cyclopentyloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939122
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111576272
1-[2-(cyclopropylmethoxy)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763146
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973174
1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111575786

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111576248) is 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCc1ccccc1OC.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MEXIPMVMFJKBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-20-19(22-15-16-9-7-8-12-18(16)23-2)21-13-14-24-17-10-5-3-4-6-11-17;/h7-9,12,17H,3-6,10-11,13-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111576248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).