1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide

C17H27IN4 — CID 111580078

IUPAC1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc(C#N)c1.I
InChIInChI=1S/C17H26N4.HI/c1-14(2)7-4-5-10-20-17(19-3)21-13-16-9-6-8-15(11-16)12-18;/h6,8-9,11,14H,4-5,7,10,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyDVQAZONAVURIMQ-UHFFFAOYSA-N
MW414.34 g/mol
LogP3.67
Rot. Bonds7

About 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide

1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide (PubChem CID 111580078) has the molecular formula C17H27IN4 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
PubChem CID111580078
Molecular FormulaC17H27IN4
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC Name1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc(C#N)c1.I
InChIInChI=1S/C17H26N4.HI/c1-14(2)7-4-5-10-20-17(19-3)21-13-16-9-6-8-15(11-16)12-18;/h6,8-9,11,14H,4-5,7,10,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyDVQAZONAVURIMQ-UHFFFAOYSA-N
XLogP3.67
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977185
1-[(3-cyanophenyl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691987
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203124
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000524
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472226
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348
3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204827
1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
CID 111946979
1-[2-(2-butoxyethoxy)ethyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111693499

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide (CID 111580078) is 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide is C/N=C(\NCCCCC(C)C)NCc1cccc(C#N)c1.I.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The InChIKey is DVQAZONAVURIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.HI/c1-14(2)7-4-5-10-20-17(19-3)21-13-16-9-6-8-15(11-16)12-18;/h6,8-9,11,14H,4-5,7,10,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide has a molecular weight of 414.34 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 111580078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).