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

C21H37IN4O — CID 111575926

IUPAC1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccccc1CN(C)C.I
InChIInChI=1S/C21H36N4O.HI/c1-22-21(23-14-15-26-20-12-6-4-5-7-13-20)24-16-18-10-8-9-11-19(18)17-25(2)3;/h8-11,20H,4-7,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyPLRHJJSTOOUFEY-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.77
Rot. Bonds8

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

1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111575926) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111575926
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccccc1CN(C)C.I
InChIInChI=1S/C21H36N4O.HI/c1-22-21(23-14-15-26-20-12-6-4-5-7-13-20)24-16-18-10-8-9-11-19(18)17-25(2)3;/h8-11,20H,4-7,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyPLRHJJSTOOUFEY-UHFFFAOYSA-N
XLogP3.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.77
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-(2-cycloheptyloxyethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575430
1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111576248
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896890
1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111576071
1-(3-cyclopentyloxypropyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215490
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039
1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111575786
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111575540
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978989
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111576272
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222771
1-(2-cycloheptyloxyethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111575546

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111575926) is 1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCc1ccccc1CN(C)C.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PLRHJJSTOOUFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-22-21(23-14-15-26-20-12-6-4-5-7-13-20)24-16-18-10-8-9-11-19(18)17-25(2)3;/h8-11,20H,4-7,12-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.77, 8 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-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111575926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).