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

C19H34IN5 — CID 111810297

IUPAC2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H33N5.HI/c1-4-24-12-8-11-18(24)14-22-19(20)21-13-16(2)23(3)15-17-9-6-5-7-10-17;/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyZVAQUKRGJCPDOL-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.51
Rot. Bonds8

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

2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111810297) has the molecular formula C19H34IN5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111810297
Molecular FormulaC19H34IN5
Molecular Weight459.42 g/mol
Exact Mass459.19
IUPAC Name2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H33N5.HI/c1-4-24-12-8-11-18(24)14-22-19(20)21-13-16(2)23(3)15-17-9-6-5-7-10-17;/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyZVAQUKRGJCPDOL-UHFFFAOYSA-N
XLogP2.51
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.51
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043621
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062879
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053718
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111067735
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[3-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111029884
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110032561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111810297) is 2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/CC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZVAQUKRGJCPDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.HI/c1-4-24-12-8-11-18(24)14-22-19(20)21-13-16(2)23(3)15-17-9-6-5-7-10-17;/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111810297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).