1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide

C22H33IN4O3 — CID 111200783

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCc1ccccc1OCCN(C)C.I
InChIInChI=1S/C22H32N4O3.HI/c1-23-22(24-15-17-10-11-20(27-4)21(14-17)28-5)25-16-18-8-6-7-9-19(18)29-13-12-26(2)3;/h6-11,14H,12-13,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyPGJYBTRDYMTRQF-UHFFFAOYSA-N
MW528.44 g/mol
LogP3.13
Rot. Bonds10

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111200783) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111200783
Molecular FormulaC22H33IN4O3
Molecular Weight528.44 g/mol
Exact Mass528.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCc1ccccc1OCCN(C)C.I
InChIInChI=1S/C22H32N4O3.HI/c1-23-22(24-15-17-10-11-20(27-4)21(14-17)28-5)25-16-18-8-6-7-9-19(18)29-13-12-26(2)3;/h6-11,14H,12-13,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyPGJYBTRDYMTRQF-UHFFFAOYSA-N
XLogP3.13
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574235
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845263
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556864
4-[[[N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873271
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[2-(4-chlorophenyl)ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111196311
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939087
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028
1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110964844

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111200783) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1)NCc1ccccc1OCCN(C)C.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PGJYBTRDYMTRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-23-22(24-15-17-10-11-20(27-4)21(14-17)28-5)25-16-18-8-6-7-9-19(18)29-13-12-26(2)3;/h6-11,14H,12-13,15-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111200783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).