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

C20H36IN3O3 — CID 111970601

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCOCCC(C)C.I
InChIInChI=1S/C20H35N3O3.HI/c1-6-21-20(22-11-13-25-12-10-16(3)4)23-15-17-8-9-18(26-7-2)19(14-17)24-5;/h8-9,14,16H,6-7,10-13,15H2,1-5H3,(H2,21,22,23);1H
InChIKeyQZFBLVMFMWLZMR-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.83
Rot. Bonds12

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

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111970601) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111970601
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCOCCC(C)C.I
InChIInChI=1S/C20H35N3O3.HI/c1-6-21-20(22-11-13-25-12-10-16(3)4)23-15-17-8-9-18(26-7-2)19(14-17)24-5;/h8-9,14,16H,6-7,10-13,15H2,1-5H3,(H2,21,22,23);1H
InChIKeyQZFBLVMFMWLZMR-UHFFFAOYSA-N
XLogP3.83
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.83
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-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111247952
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
1-(2-ethoxyethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111896886
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
1-(3-butoxypropyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783100
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111970601) is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCOCCC(C)C.I.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is QZFBLVMFMWLZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-6-21-20(22-11-13-25-12-10-16(3)4)23-15-17-8-9-18(26-7-2)19(14-17)24-5;/h8-9,14,16H,6-7,10-13,15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 3.83, 12 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-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111970601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).