2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide

C20H31IN4O — CID 111576198

IUPAC2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCOC1CCCCCC1.I
InChIInChI=1S/C20H30N4O.HI/c1-2-22-20(24-16-18-11-9-17(15-21)10-12-18)23-13-14-25-19-7-5-3-4-6-8-19;/h9-12,19H,2-8,13-14,16H2,1H3,(H2,22,23,24);1H
InChIKeyOSWHKRARRJPGSL-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.97
Rot. Bonds7

About 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111576198) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
PubChem CID111576198
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCOC1CCCCCC1.I
InChIInChI=1S/C20H30N4O.HI/c1-2-22-20(24-16-18-11-9-17(15-21)10-12-18)23-13-14-25-19-7-5-3-4-6-8-19;/h9-12,19H,2-8,13-14,16H2,1H3,(H2,22,23,24);1H
InChIKeyOSWHKRARRJPGSL-UHFFFAOYSA-N
XLogP3.97
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.97
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

2-[(3-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111575690
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111575230
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111986030
2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222299
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276640
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230993
2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945937
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111576184
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644333
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111576333
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide (CID 111576198) is 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)NCCOC1CCCCCC1.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is OSWHKRARRJPGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-2-22-20(24-16-18-11-9-17(15-21)10-12-18)23-13-14-25-19-7-5-3-4-6-8-19;/h9-12,19H,2-8,13-14,16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111576198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).