1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C20H33IN4 — CID 110983297

IUPAC1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccccc1CN(C)C1CCCCC1.I
InChIInChI=1S/C20H32N4.HI/c1-4-14-22-20(21-2)23-15-17-10-8-9-11-18(17)16-24(3)19-12-6-5-7-13-19;/h4,8-11,19H,1,5-7,12-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyNLKJRQAWIGIPQH-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.92
Rot. Bonds7

About 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110983297) has the molecular formula C20H33IN4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110983297
Molecular FormulaC20H33IN4
Molecular Weight456.42 g/mol
Exact Mass456.17
IUPAC Name1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccccc1CN(C)C1CCCCC1.I
InChIInChI=1S/C20H32N4.HI/c1-4-14-22-20(21-2)23-15-17-10-8-9-11-18(17)16-24(3)19-12-6-5-7-13-19;/h4,8-11,19H,1,5-7,12-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyNLKJRQAWIGIPQH-UHFFFAOYSA-N
XLogP3.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979644
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896890
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222771
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983444
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142392
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906449
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934758
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979997
1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575926
1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981483
methyl 1-[N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252888
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866257

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 110983297) is 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCc1ccccc1CN(C)C1CCCCC1.I.
What is the InChIKey of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is NLKJRQAWIGIPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4.HI/c1-4-14-22-20(21-2)23-15-17-10-8-9-11-18(17)16-24(3)19-12-6-5-7-13-19;/h4,8-11,19H,1,5-7,12-16H2,2-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 456.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110983297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).