1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H28IN5 — CID 111200019

IUPAC1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCc1ccccc1.I
InChIInChI=1S/C18H27N5.HI/c1-2-19-18(21-13-7-15-23-16-8-14-22-23)20-12-6-11-17-9-4-3-5-10-17;/h3-5,8-10,14,16H,2,6-7,11-13,15H2,1H3,(H2,19,20,21);1H
InChIKeyVIUWQQMSGMKEEY-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.08
Rot. Bonds9

About 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111200019) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111200019
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCc1ccccc1.I
InChIInChI=1S/C18H27N5.HI/c1-2-19-18(21-13-7-15-23-16-8-14-22-23)20-12-6-11-17-9-4-3-5-10-17;/h3-5,8-10,14,16H,2,6-7,11-13,15H2,1H3,(H2,19,20,21);1H
InChIKeyVIUWQQMSGMKEEY-UHFFFAOYSA-N
XLogP3.08
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-(3-anilinopropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904869
1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288832
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198913
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
1-ethyl-3-(2-naphthalen-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905579
1-ethyl-3-pent-3-enyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111587648
N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111906029
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111904388
methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate
CID 111903911

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111200019) is 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is VIUWQQMSGMKEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-2-19-18(21-13-7-15-23-16-8-14-22-23)20-12-6-11-17-9-4-3-5-10-17;/h3-5,8-10,14,16H,2,6-7,11-13,15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111200019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).