1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C21H31IN4 — CID 111549497

IUPAC1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C21H30N4.HI/c1-4-22-21(25-16-20-9-5-6-14-23-20)24-15-7-8-18-10-12-19(13-11-18)17(2)3;/h5-6,9-14,17H,4,7-8,15-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyASOCQZBHLQHQFJ-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.51
Rot. Bonds8

About 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111549497) has the molecular formula C21H31IN4 and a molecular weight of 466.41 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111549497
Molecular FormulaC21H31IN4
Molecular Weight466.41 g/mol
Exact Mass466.16
IUPAC Name1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C21H30N4.HI/c1-4-22-21(25-16-20-9-5-6-14-23-20)24-15-7-8-18-10-12-19(13-11-18)17(2)3;/h5-6,9-14,17H,4,7-8,15-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyASOCQZBHLQHQFJ-UHFFFAOYSA-N
XLogP4.51
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111979960
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111549234
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970785
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-ethyl-3-pent-3-enyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111587968
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970752

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111549497) is 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCCc1ccc(C(C)C)cc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is ASOCQZBHLQHQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4.HI/c1-4-22-21(25-16-20-9-5-6-14-23-20)24-15-7-8-18-10-12-19(13-11-18)17(2)3;/h5-6,9-14,17H,4,7-8,15-16H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 466.41 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111549497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).