2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide

C22H32IN3O — CID 111245510

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCc1ccccc1)NCc1ccc(C)cc1.I
InChIInChI=1S/C22H31N3O.HI/c1-19-10-12-21(13-11-19)18-25-22(23-2)24-15-6-7-16-26-17-14-20-8-4-3-5-9-20;/h3-5,8-13H,6-7,14-18H2,1-2H3,(H2,23,24,25);1H
InChIKeySCNCHKKBNQLJLZ-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.32
Rot. Bonds10

About 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide

2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (PubChem CID 111245510) has the molecular formula C22H32IN3O and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
PubChem CID111245510
Molecular FormulaC22H32IN3O
Molecular Weight481.42 g/mol
Exact Mass481.16
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCc1ccccc1)NCc1ccc(C)cc1.I
InChIInChI=1S/C22H31N3O.HI/c1-19-10-12-21(13-11-19)18-25-22(23-2)24-15-6-7-16-26-17-14-20-8-4-3-5-9-20;/h3-5,8-13H,6-7,14-18H2,1-2H3,(H2,23,24,25);1H
InChIKeySCNCHKKBNQLJLZ-UHFFFAOYSA-N
XLogP4.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.32
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

2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111901243
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111218201
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111250832
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111899284
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (CID 111245510) is 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is C/N=C(\NCCCCOCCc1ccccc1)NCc1ccc(C)cc1.I.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The InChIKey is SCNCHKKBNQLJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O.HI/c1-19-10-12-21(13-11-19)18-25-22(23-2)24-15-6-7-16-26-17-14-20-8-4-3-5-9-20;/h3-5,8-13H,6-7,14-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111245510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).