1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C19H37IN6 — CID 111904472

IUPAC1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCN(C)C1CCCCC1.I
InChIInChI=1S/C19H36N6.HI/c1-3-20-19(22-13-8-16-25-17-9-14-23-25)21-12-7-15-24(2)18-10-5-4-6-11-18;/h9,14,17-18H,3-8,10-13,15-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyOHWOLLGLPQEYQY-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.10
Rot. Bonds10

About 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904472) has the molecular formula C19H37IN6 and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904472
Molecular FormulaC19H37IN6
Molecular Weight476.45 g/mol
Exact Mass476.21
IUPAC Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCN(C)C1CCCCC1.I
InChIInChI=1S/C19H36N6.HI/c1-3-20-19(22-13-8-16-25-17-9-14-23-25)21-12-7-15-24(2)18-10-5-4-6-11-18;/h9,14,17-18H,3-8,10-13,15-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyOHWOLLGLPQEYQY-UHFFFAOYSA-N
XLogP3.10
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.10
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-(3-cyclopentyloxypropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904842
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906334
1-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905288
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850923
1-ethyl-3-(2-piperidin-1-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111415997
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905541
N-cyclopropyl-4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111905202
1-(4-ethoxybutyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905649
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906449
1-(3-anilinopropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904869

Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904472) is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCCN(C)C1CCCCC1.I.
What is the InChIKey of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is OHWOLLGLPQEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6.HI/c1-3-20-19(22-13-8-16-25-17-9-14-23-25)21-12-7-15-24(2)18-10-5-4-6-11-18;/h9,14,17-18H,3-8,10-13,15-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).