1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide

C14H29IN6 — CID 111492115

IUPAC1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCc1nncn1CC/N=C(\NC(C)C)NC(C)CC.I
InChIInChI=1S/C14H28N6.HI/c1-6-12(5)18-14(17-11(3)4)15-8-9-20-10-16-19-13(20)7-2;/h10-12H,6-9H2,1-5H3,(H2,15,17,18);1H
InChIKeySUJGRNFIFGLALG-UHFFFAOYSA-N
MW408.33 g/mol
LogP2.20
Rot. Bonds7

About 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide

1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111492115) has the molecular formula C14H29IN6 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111492115
Molecular FormulaC14H29IN6
Molecular Weight408.33 g/mol
Exact Mass408.15
IUPAC Name1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCc1nncn1CC/N=C(\NC(C)C)NC(C)CC.I
InChIInChI=1S/C14H28N6.HI/c1-6-12(5)18-14(17-11(3)4)15-8-9-20-10-16-19-13(20)7-2;/h10-12H,6-9H2,1-5H3,(H2,15,17,18);1H
InChIKeySUJGRNFIFGLALG-UHFFFAOYSA-N
XLogP2.20
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111512042
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine;hydroiodide
CID 111510335
1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111492000
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923467
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111511459
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492377
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111509856
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492378
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111509804
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111822187
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide (CID 111492115) is 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide is CCc1nncn1CC/N=C(\NC(C)C)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is SUJGRNFIFGLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6.HI/c1-6-12(5)18-14(17-11(3)4)15-8-9-20-10-16-19-13(20)7-2;/h10-12H,6-9H2,1-5H3,(H2,15,17,18);1H.
What are the key properties of 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 408.33 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111492115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).