1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide

C19H32IN3O2 — CID 111986030

IUPAC1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NCCOC1CCCCCC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-2-20-19(22-15-16-8-7-9-17(23)14-16)21-12-13-24-18-10-5-3-4-6-11-18;/h7-9,14,18,23H,2-6,10-13,15H2,1H3,(H2,20,21,22);1H
InChIKeyACWSILQGWKBYGI-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.80
Rot. Bonds7

About 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111986030) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111986030
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NCCOC1CCCCCC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-2-20-19(22-15-16-8-7-9-17(23)14-16)21-12-13-24-18-10-5-3-4-6-11-18;/h7-9,14,18,23H,2-6,10-13,15H2,1H3,(H2,20,21,22);1H
InChIKeyACWSILQGWKBYGI-UHFFFAOYSA-N
XLogP3.80
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.80
H-Bond Donors ≤ 53
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

2-[(3-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111575690
N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111576420
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111397559
N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111576421
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111576198
2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111575271
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111575230
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
CID 111227549
1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111397500
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110979475

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111986030) is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(O)c1)NCCOC1CCCCCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ACWSILQGWKBYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-2-20-19(22-15-16-8-7-9-17(23)14-16)21-12-13-24-18-10-5-3-4-6-11-18;/h7-9,14,18,23H,2-6,10-13,15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111986030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).