2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide

C18H31IN4O2 — CID 111096534

IUPAC2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCN(CC)C2CC2)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-4-22(14-7-8-14)12-11-20-18(19)21-16-13-15(23-5-2)9-10-17(16)24-6-3;/h9-10,13-14H,4-8,11-12H2,1-3H3,(H3,19,20,21);1H
InChIKeyIGGWRNKOKCZEDY-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.31
Rot. Bonds10

About 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide

2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide (PubChem CID 111096534) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
PubChem CID111096534
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCN(CC)C2CC2)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-4-22(14-7-8-14)12-11-20-18(19)21-16-13-15(23-5-2)9-10-17(16)24-6-3;/h9-10,13-14H,4-8,11-12H2,1-3H3,(H3,19,20,21);1H
InChIKeyIGGWRNKOKCZEDY-UHFFFAOYSA-N
XLogP3.31
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111802352
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111066603
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111096457
1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
1-(2,5-diethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine
CID 111040745
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111096499
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111096491
1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111813881

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide (CID 111096534) is 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CCN(CC)C2CC2)c1.I.
What is the InChIKey of 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
The InChIKey is IGGWRNKOKCZEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-4-22(14-7-8-14)12-11-20-18(19)21-16-13-15(23-5-2)9-10-17(16)24-6-3;/h9-10,13-14H,4-8,11-12H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111096534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).