1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide

C17H27IN4O — CID 111238670

IUPAC1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(C#N)c1.I
InChIInChI=1S/C17H26N4O.HI/c1-3-4-10-22-11-6-9-20-17(19-2)21-14-16-8-5-7-15(12-16)13-18;/h5,7-8,12H,3-4,6,9-11,14H2,1-2H3,(H2,19,20,21);1H
InChIKeyXMUNKGZOFRLWIU-UHFFFAOYSA-N
MW430.33 g/mol
LogP3.05
Rot. Bonds9

About 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide

1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111238670) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111238670
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(C#N)c1.I
InChIInChI=1S/C17H26N4O.HI/c1-3-4-10-22-11-6-9-20-17(19-2)21-14-16-8-5-7-15(12-16)13-18;/h5,7-8,12H,3-4,6,9-11,14H2,1-2H3,(H2,19,20,21);1H
InChIKeyXMUNKGZOFRLWIU-UHFFFAOYSA-N
XLogP3.05
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.05
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-(2-butoxyethoxy)ethyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111693499
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348
1-[(3-cyanophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398760
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
1-(3-butoxypropyl)-3-[(4-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763992
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580078
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111238656
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
CID 111946979

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111238670) is 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1cccc(C#N)c1.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XMUNKGZOFRLWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-3-4-10-22-11-6-9-20-17(19-2)21-14-16-8-5-7-15(12-16)13-18;/h5,7-8,12H,3-4,6,9-11,14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111238670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).