1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C19H32IN7 — CID 111518922

IUPAC1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCCCN(CC)c1ccccc1.I
InChIInChI=1S/C19H31N7.HI/c1-4-18-24-23-16-26(18)15-13-22-19(20-3)21-12-9-14-25(5-2)17-10-7-6-8-11-17;/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyBSMCHISWZNZNBM-UHFFFAOYSA-N
MW485.42 g/mol
LogP2.54
Rot. Bonds10

About 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111518922) has the molecular formula C19H32IN7 and a molecular weight of 485.42 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111518922
Molecular FormulaC19H32IN7
Molecular Weight485.42 g/mol
Exact Mass485.18
IUPAC Name1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCCCN(CC)c1ccccc1.I
InChIInChI=1S/C19H31N7.HI/c1-4-18-24-23-16-26(18)15-13-22-19(20-3)21-12-9-14-25(5-2)17-10-7-6-8-11-17;/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyBSMCHISWZNZNBM-UHFFFAOYSA-N
XLogP2.54
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390237
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111390427
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698605
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494235
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111701116
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111492574
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111280598
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390051

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111518922) is 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCCCN(CC)c1ccccc1.I.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BSMCHISWZNZNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7.HI/c1-4-18-24-23-16-26(18)15-13-22-19(20-3)21-12-9-14-25(5-2)17-10-7-6-8-11-17;/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 485.42 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111518922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).