1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

C20H28IN3O2 — CID 111503100

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C20H27N3O2.HI/c1-15-9-5-7-11-18(15)25-16(2)13-22-20(21-3)23-14-17-10-6-8-12-19(17)24-4;/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyKYXSQUSIBIGDGR-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.75
Rot. Bonds7

About 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111503100) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111503100
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C20H27N3O2.HI/c1-15-9-5-7-11-18(15)25-16(2)13-22-20(21-3)23-14-17-10-6-8-12-19(17)24-4;/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyKYXSQUSIBIGDGR-UHFFFAOYSA-N
XLogP3.75
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686723
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxypropyl)guanidine
CID 111788165
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686405
methyl 2-methoxy-5-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111687051
1-[2-(3-fluorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111503099
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111778464
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111686730
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111778465
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111788160
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686211

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111503100) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1OC)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is KYXSQUSIBIGDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-15-9-5-7-11-18(15)25-16(2)13-22-20(21-3)23-14-17-10-6-8-12-19(17)24-4;/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111503100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).