1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide

C18H32IN3O3 — CID 111026047

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C18H31N3O3.HI/c1-4-22-13-7-11-20-18(19)21-12-10-15-8-9-16(23-5-2)17(14-15)24-6-3;/h8-9,14H,4-7,10-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyGTOJVWFUVLQGME-UHFFFAOYSA-N
MW465.38 g/mol
LogP2.98
Rot. Bonds12

About 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111026047) has the molecular formula C18H32IN3O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111026047
Molecular FormulaC18H32IN3O3
Molecular Weight465.38 g/mol
Exact Mass465.15
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C18H31N3O3.HI/c1-4-22-13-7-11-20-18(19)21-12-10-15-8-9-16(23-5-2)17(14-15)24-6-3;/h8-9,14H,4-7,10-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyGTOJVWFUVLQGME-UHFFFAOYSA-N
XLogP2.98
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.98
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-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 109467900
1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111024774
2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111035389
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine
CID 109467901
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
CID 111026082
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111812324
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide (CID 111026047) is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCC/N=C(\N)NCCc1ccc(OCC)c(OCC)c1.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is GTOJVWFUVLQGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3.HI/c1-4-22-13-7-11-20-18(19)21-12-10-15-8-9-16(23-5-2)17(14-15)24-6-3;/h8-9,14H,4-7,10-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111026047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).