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

C15H29IN6 — CID 111905598

IUPAC1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)NCCCn1cccn1.I
InChIInChI=1S/C15H28N6.HI/c1-3-16-15(18-12-14-6-11-20(2)13-14)17-7-4-9-21-10-5-8-19-21;/h5,8,10,14H,3-4,6-7,9,11-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyQYAXCTHJIPALDH-UHFFFAOYSA-N
MW420.34 g/mol
LogP1.40
Rot. Bonds7

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

1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905598) has the molecular formula C15H29IN6 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111905598
Molecular FormulaC15H29IN6
Molecular Weight420.34 g/mol
Exact Mass420.15
IUPAC Name1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)NCCCn1cccn1.I
InChIInChI=1S/C15H28N6.HI/c1-3-16-15(18-12-14-6-11-20(2)13-14)17-7-4-9-21-10-5-8-19-21;/h5,8,10,14H,3-4,6-7,9,11-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyQYAXCTHJIPALDH-UHFFFAOYSA-N
XLogP1.40
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 51.40
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-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905908
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906038
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905194
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904846
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416078
1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111761383
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864353
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851523
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905914
1-ethyl-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906425
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111763460

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905598) is 1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(C)C1)NCCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is QYAXCTHJIPALDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6.HI/c1-3-16-15(18-12-14-6-11-20(2)13-14)17-7-4-9-21-10-5-8-19-21;/h5,8,10,14H,3-4,6-7,9,11-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).