2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C17H35IN6 — CID 111692631

IUPAC2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)NCCn1cccn1.I
InChIInChI=1S/C17H34N6.HI/c1-6-18-17(20-11-14-22-12-8-10-21-22)19-9-7-13-23(15(2)3)16(4)5;/h8,10,12,15-16H,6-7,9,11,13-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyCHOHDJCODYJABY-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.57
Rot. Bonds10

About 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111692631) has the molecular formula C17H35IN6 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111692631
Molecular FormulaC17H35IN6
Molecular Weight450.41 g/mol
Exact Mass450.20
IUPAC Name2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)NCCn1cccn1.I
InChIInChI=1S/C17H34N6.HI/c1-6-18-17(20-11-14-22-12-8-10-21-22)19-9-7-13-23(15(2)3)16(4)5;/h8,10,12,15-16H,6-7,9,11,13-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyCHOHDJCODYJABY-UHFFFAOYSA-N
XLogP2.57
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.57
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-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111002828
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
3-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111904744
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905541
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine
CID 111692000
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111002951
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
1-ethyl-3-(2-piperidin-1-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111415997
1-ethyl-3-pent-3-enyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111587648
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513351
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906334
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111692843

Frequently Asked Questions

What is the IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111692631) is 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCN(C(C)C)C(C)C)NCCn1cccn1.I.
What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is CHOHDJCODYJABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6.HI/c1-6-18-17(20-11-14-22-12-8-10-21-22)19-9-7-13-23(15(2)3)16(4)5;/h8,10,12,15-16H,6-7,9,11,13-14H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 450.41 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111692631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).