1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H39IN4O — CID 111691509

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccccc1CN/C(=N/C)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C21H38N4O.HI/c1-7-26-16-20-12-9-8-11-19(20)15-24-21(22-6)23-13-10-14-25(17(2)3)18(4)5;/h8-9,11-12,17-18H,7,10,13-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyDJBXNHWJWCTKQZ-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.01
Rot. Bonds11

About 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111691509) has the molecular formula C21H39IN4O and a molecular weight of 490.47 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111691509
Molecular FormulaC21H39IN4O
Molecular Weight490.47 g/mol
Exact Mass490.22
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccccc1CN/C(=N/C)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C21H38N4O.HI/c1-7-26-16-20-12-9-8-11-19(20)15-24-21(22-6)23-13-10-14-25(17(2)3)18(4)5;/h8-9,11-12,17-18H,7,10,13-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyDJBXNHWJWCTKQZ-UHFFFAOYSA-N
XLogP4.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.01
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-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177
1-[3-[di(propan-2-yl)amino]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111692171
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111691434
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403241
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691875
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111222244
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-(4-ethoxybutyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111943914
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
1-[3-(azepan-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111325194
1-[(2-chlorophenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111175620
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111691509) is 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCOCc1ccccc1CN/C(=N/C)NCCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DJBXNHWJWCTKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O.HI/c1-7-26-16-20-12-9-8-11-19(20)15-24-21(22-6)23-13-10-14-25(17(2)3)18(4)5;/h8-9,11-12,17-18H,7,10,13-16H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 490.47 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111691509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).