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

C16H32IN7 — CID 111705644

IUPAC1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/Cc2ncnn2C)NCC)CC1.I
InChIInChI=1S/C16H31N7.HI/c1-4-8-23-9-6-14(7-10-23)11-18-16(17-5-2)19-12-15-20-13-21-22(15)3;/h13-14H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyCAXTXPSVJOJECN-UHFFFAOYSA-N
MW449.39 g/mol
LogP1.61
Rot. Bonds7

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

1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111705644) has the molecular formula C16H32IN7 and a molecular weight of 449.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111705644
Molecular FormulaC16H32IN7
Molecular Weight449.39 g/mol
Exact Mass449.18
IUPAC Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/Cc2ncnn2C)NCC)CC1.I
InChIInChI=1S/C16H31N7.HI/c1-4-8-23-9-6-14(7-10-23)11-18-16(17-5-2)19-12-15-20-13-21-22(15)3;/h13-14H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyCAXTXPSVJOJECN-UHFFFAOYSA-N
XLogP1.61
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111534331
1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706734
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111954580
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111705139
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111900906
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940771
1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707260
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708474
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377296
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872071
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111705644) is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/Cc2ncnn2C)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is CAXTXPSVJOJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7.HI/c1-4-8-23-9-6-14(7-10-23)11-18-16(17-5-2)19-12-15-20-13-21-22(15)3;/h13-14H,4-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 449.39 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).