2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

C13H25IN6 — CID 111530900

IUPAC2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCCCn1cnnc1.I
InChIInChI=1S/C13H24N6.HI/c1-2-14-13(16-9-12-5-6-12)15-7-3-4-8-19-10-17-18-11-19;/h10-12H,2-9H2,1H3,(H2,14,15,16);1H
InChIKeyYADADSAIQAOILS-UHFFFAOYSA-N
MW392.29 g/mol
LogP1.64
Rot. Bonds8

About 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111530900) has the molecular formula C13H25IN6 and a molecular weight of 392.29 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
PubChem CID111530900
Molecular FormulaC13H25IN6
Molecular Weight392.29 g/mol
Exact Mass392.12
IUPAC Name2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCCCn1cnnc1.I
InChIInChI=1S/C13H24N6.HI/c1-2-14-13(16-9-12-5-6-12)15-7-3-4-8-19-10-17-18-11-19;/h10-12H,2-9H2,1H3,(H2,14,15,16);1H
InChIKeyYADADSAIQAOILS-UHFFFAOYSA-N
XLogP1.64
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 51.64
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

2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
2-(cyclopropylmethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111870289
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519162
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516056
1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530881
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109470708
methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111868883
2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111492792
2-(cyclopropylmethyl)-1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111869440
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111870678
2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516873
2-(cyclopropylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111869810

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111530900) is 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC1CC1)NCCCCn1cnnc1.I.
What is the InChIKey of 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The InChIKey is YADADSAIQAOILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6.HI/c1-2-14-13(16-9-12-5-6-12)15-7-3-4-8-19-10-17-18-11-19;/h10-12H,2-9H2,1H3,(H2,14,15,16);1H.
What are the key properties of 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 392.29 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111530900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).