2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide

C14H24IN3O3 — CID 111045553

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
SMILESCCOCCN/C(N)=N/Cc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C14H23N3O3.HI/c1-4-20-8-7-16-14(15)17-10-11-5-6-12(18-2)13(9-11)19-3;/h5-6,9H,4,7-8,10H2,1-3H3,(H3,15,16,17);1H
InChIKeyFAPVNWOJBUMMBR-UHFFFAOYSA-N
MW409.27 g/mol
LogP1.76
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide (PubChem CID 111045553) has the molecular formula C14H24IN3O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
PubChem CID111045553
Molecular FormulaC14H24IN3O3
Molecular Weight409.27 g/mol
Exact Mass409.09
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
SMILESCCOCCN/C(N)=N/Cc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C14H23N3O3.HI/c1-4-20-8-7-16-14(15)17-10-11-5-6-12(18-2)13(9-11)19-3;/h5-6,9H,4,7-8,10H2,1-3H3,(H3,15,16,17);1H
InChIKeyFAPVNWOJBUMMBR-UHFFFAOYSA-N
XLogP1.76
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 51.76
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-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111051753
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035669
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111049697
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide (CID 111045553) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide is CCOCCN/C(N)=N/Cc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide?
The InChIKey is FAPVNWOJBUMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3.HI/c1-4-20-8-7-16-14(15)17-10-11-5-6-12(18-2)13(9-11)19-3;/h5-6,9H,4,7-8,10H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide has a molecular weight of 409.27 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111045553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).