1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C13H30IN5 — CID 111085782

IUPAC1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN(C)CCN/C(N)=N/CC1CCCN1CC.I
InChIInChI=1S/C13H29N5.HI/c1-4-17(3)10-8-15-13(14)16-11-12-7-6-9-18(12)5-2;/h12H,4-11H2,1-3H3,(H3,14,15,16);1H
InChIKeyIWLFIGXBDQRWMZ-UHFFFAOYSA-N
MW383.32 g/mol
LogP0.94
Rot. Bonds7

About 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111085782) has the molecular formula C13H30IN5 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111085782
Molecular FormulaC13H30IN5
Molecular Weight383.32 g/mol
Exact Mass383.15
IUPAC Name1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN(C)CCN/C(N)=N/CC1CCCN1CC.I
InChIInChI=1S/C13H29N5.HI/c1-4-17(3)10-8-15-13(14)16-11-12-7-6-9-18(12)5-2;/h12H,4-11H2,1-3H3,(H3,14,15,16);1H
InChIKeyIWLFIGXBDQRWMZ-UHFFFAOYSA-N
XLogP0.94
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111804851
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111099190
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085448
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
1-[3-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045
1-(2-tert-butylsulfinylethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111811457
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
1-[2-(3,5-dichlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111083811

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111085782) is 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN(C)CCN/C(N)=N/CC1CCCN1CC.I.
What is the InChIKey of 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is IWLFIGXBDQRWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5.HI/c1-4-17(3)10-8-15-13(14)16-11-12-7-6-9-18(12)5-2;/h12H,4-11H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 383.32 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111085782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).