2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

C16H28IN3O3 — CID 75419731

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCOC.I
InChIInChI=1S/C16H27N3O3.HI/c1-5-17-16(18-9-10-20-3)19-12-13-7-8-14(22-6-2)15(11-13)21-4;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyRDFXUSWZIBFGME-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.41
Rot. Bonds9

About 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 75419731) has the molecular formula C16H28IN3O3 and a molecular weight of 437.32 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID75419731
Molecular FormulaC16H28IN3O3
Molecular Weight437.32 g/mol
Exact Mass437.12
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCOC.I
InChIInChI=1S/C16H27N3O3.HI/c1-5-17-16(18-9-10-20-3)19-12-13-7-8-14(22-6-2)15(11-13)21-4;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyRDFXUSWZIBFGME-UHFFFAOYSA-N
XLogP2.41
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.41
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970601
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111247952
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-(2-ethoxyethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111896886
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (CID 75419731) is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCOC.I.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is RDFXUSWZIBFGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3.HI/c1-5-17-16(18-9-10-20-3)19-12-13-7-8-14(22-6-2)15(11-13)21-4;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 437.32 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 75419731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).