1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C19H30IN5 — CID 111549234

IUPAC1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C19H29N5.HI/c1-4-20-19(22-14-18-11-13-23-24-18)21-12-5-6-16-7-9-17(10-8-16)15(2)3;/h7-11,13,15H,4-6,12,14H2,1-3H3,(H,23,24)(H2,20,21,22);1H
InChIKeyOGWWMUAJIZVFTO-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.84
Rot. Bonds8

About 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111549234) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111549234
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C19H29N5.HI/c1-4-20-19(22-14-18-11-13-23-24-18)21-12-5-6-16-7-9-17(10-8-16)15(2)3;/h7-11,13,15H,4-6,12,14H2,1-3H3,(H,23,24)(H2,20,21,22);1H
InChIKeyOGWWMUAJIZVFTO-UHFFFAOYSA-N
XLogP3.84
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.84
H-Bond Donors ≤ 53
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

1-ethyl-3-(2-phenylethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111135778
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111549497
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111979960
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111613412
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111372134
1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111173586
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111395924
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111979767
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111665060
1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192549

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111549234) is 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NCCCc1ccc(C(C)C)cc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is OGWWMUAJIZVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-4-20-19(22-14-18-11-13-23-24-18)21-12-5-6-16-7-9-17(10-8-16)15(2)3;/h7-11,13,15H,4-6,12,14H2,1-3H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 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-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111549234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).