N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide

C17H30IN7O2 — CID 111514851

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H29N7O2.HI/c1-18-17(19-6-2-3-7-22-13-20-21-14-22)24-10-8-23(9-11-24)16(25)15-5-4-12-26-15;/h13-15H,2-12H2,1H3,(H,18,19);1H
InChIKeyWRFKATSGGOUZDS-UHFFFAOYSA-N
MW491.38 g/mol
LogP0.57
Rot. Bonds6

About N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111514851) has the molecular formula C17H30IN7O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111514851
Molecular FormulaC17H30IN7O2
Molecular Weight491.38 g/mol
Exact Mass491.15
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H29N7O2.HI/c1-18-17(19-6-2-3-7-22-13-20-21-14-22)24-10-8-23(9-11-24)16(25)15-5-4-12-26-15;/h13-15H,2-12H2,1H3,(H,18,19);1H
InChIKeyWRFKATSGGOUZDS-UHFFFAOYSA-N
XLogP0.57
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide (CID 111514851) is N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCn1cnnc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WRFKATSGGOUZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O2.HI/c1-18-17(19-6-2-3-7-22-13-20-21-14-22)24-10-8-23(9-11-24)16(25)15-5-4-12-26-15;/h13-15H,2-12H2,1H3,(H,18,19);1H.
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111514851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).