1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C18H33IN4O2 — CID 111652377

IUPAC1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(COC)cc1.I
InChIInChI=1S/C18H32N4O2.HI/c1-19-18(20-10-12-22(2)11-5-13-23-3)21-14-16-6-8-17(9-7-16)15-24-4;/h6-9H,5,10-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyQNQPHYUFRKKETH-UHFFFAOYSA-N
MW464.39 g/mol
LogP2.08
Rot. Bonds11

About 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111652377) has the molecular formula C18H33IN4O2 and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111652377
Molecular FormulaC18H33IN4O2
Molecular Weight464.39 g/mol
Exact Mass464.16
IUPAC Name1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(COC)cc1.I
InChIInChI=1S/C18H32N4O2.HI/c1-19-18(20-10-12-22(2)11-5-13-23-3)21-14-16-6-8-17(9-7-16)15-24-4;/h6-9H,5,10-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyQNQPHYUFRKKETH-UHFFFAOYSA-N
XLogP2.08
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651963
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650966
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111653157
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111653413
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243482
ethyl 4-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111650977
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653480
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111653539
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243483
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111652688
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111652377) is 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCc1ccc(COC)cc1.I.
What is the InChIKey of 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QNQPHYUFRKKETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2.HI/c1-19-18(20-10-12-22(2)11-5-13-23-3)21-14-16-6-8-17(9-7-16)15-24-4;/h6-9H,5,10-15H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 464.39 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111652377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).