1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide

C22H32IN3O2 — CID 111272312

IUPAC1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C22H31N3O2.HI/c1-23-22(25(2)17-19-11-13-21(26-3)14-12-19)24-15-7-8-16-27-18-20-9-5-4-6-10-20;/h4-6,9-14H,7-8,15-18H2,1-3H3,(H,23,24);1H
InChIKeyMJRYFZSQPSTRNS-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.32
Rot. Bonds10

About 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 111272312) has the molecular formula C22H32IN3O2 and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID111272312
Molecular FormulaC22H32IN3O2
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C22H31N3O2.HI/c1-23-22(25(2)17-19-11-13-21(26-3)14-12-19)24-15-7-8-16-27-18-20-9-5-4-6-10-20;/h4-6,9-14H,7-8,15-18H2,1-3H3,(H,23,24);1H
InChIKeyMJRYFZSQPSTRNS-UHFFFAOYSA-N
XLogP4.32
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
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'}

Analyze 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718
2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine
CID 111099456
3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272071
1-[(4-ethylphenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111282956
1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
CID 109497077
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136419

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 111272312) is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is C/N=C(\NCCCCOCc1ccccc1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is MJRYFZSQPSTRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.HI/c1-23-22(25(2)17-19-11-13-21(26-3)14-12-19)24-15-7-8-16-27-18-20-9-5-4-6-10-20;/h4-6,9-14H,7-8,15-18H2,1-3H3,(H,23,24);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111272312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).