1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C17H33IN6O — CID 111905194

IUPAC1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CCOC)NCCCn1cccn1.I
InChIInChI=1S/C17H32N6O.HI/c1-3-18-17(19-8-5-11-23-12-6-9-21-23)20-15-16-7-4-10-22(16)13-14-24-2;/h6,9,12,16H,3-5,7-8,10-11,13-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyHSAHMDLRGKWITM-UHFFFAOYSA-N
MW464.40 g/mol
LogP1.56
Rot. Bonds10

About 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905194) has the molecular formula C17H33IN6O and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111905194
Molecular FormulaC17H33IN6O
Molecular Weight464.40 g/mol
Exact Mass464.18
IUPAC Name1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CCOC)NCCCn1cccn1.I
InChIInChI=1S/C17H32N6O.HI/c1-3-18-17(19-8-5-11-23-12-6-9-21-23)20-15-16-7-4-10-22(16)13-14-24-2;/h6,9,12,16H,3-5,7-8,10-11,13-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyHSAHMDLRGKWITM-UHFFFAOYSA-N
XLogP1.56
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906510
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111263073
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387195
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370675
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415934
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111568248
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111575823
1-cyclopropyl-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 110989004
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905598
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349898
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111759112

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905194) is 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CCOC)NCCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is HSAHMDLRGKWITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O.HI/c1-3-18-17(19-8-5-11-23-12-6-9-21-23)20-15-16-7-4-10-22(16)13-14-24-2;/h6,9,12,16H,3-5,7-8,10-11,13-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 464.40 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).