1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C13H26IN5 — CID 111002828

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cccn1)NC(C)C(C)C.I
InChIInChI=1S/C13H25N5.HI/c1-5-14-13(17-12(4)11(2)3)15-8-10-18-9-6-7-16-18;/h6-7,9,11-12H,5,8,10H2,1-4H3,(H2,14,15,17);1H
InChIKeySCJWJPOBJKHREP-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.10
Rot. Bonds6

About 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111002828) has the molecular formula C13H26IN5 and a molecular weight of 379.29 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111002828
Molecular FormulaC13H26IN5
Molecular Weight379.29 g/mol
Exact Mass379.12
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cccn1)NC(C)C(C)C.I
InChIInChI=1S/C13H25N5.HI/c1-5-14-13(17-12(4)11(2)3)15-8-10-18-9-6-7-16-18;/h6-7,9,11-12H,5,8,10H2,1-4H3,(H2,14,15,17);1H
InChIKeySCJWJPOBJKHREP-UHFFFAOYSA-N
XLogP2.10
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-pyrazol-1-ylpropyl)guanidine
CID 111002951
1-ethyl-3-(6-methylheptan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 111173311
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111237604
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111692631
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111237605
3-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111904744
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111310733
1-ethyl-3-(3-methylbutan-2-yl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111002992
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
1-ethyl-3-pent-3-enyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111587648
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111002228

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111002828) is 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCn1cccn1)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is SCJWJPOBJKHREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5.HI/c1-5-14-13(17-12(4)11(2)3)15-8-10-18-9-6-7-16-18;/h6-7,9,11-12H,5,8,10H2,1-4H3,(H2,14,15,17);1H.
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 379.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111002828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).