N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

C17H31IN8O — CID 111518518

IUPACN-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C17H30N8O.HI/c1-3-15-22-20-13-25(15)7-6-19-17(18-2)24-10-8-23(9-11-24)12-16(26)21-14-4-5-14;/h13-14H,3-12H2,1-2H3,(H,18,19)(H,21,26);1H
InChIKeyPNAXCRCTGTUGNO-UHFFFAOYSA-N
MW490.39 g/mol
LogP-0.07
Rot. Bonds7

About N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (PubChem CID 111518518) has the molecular formula C17H31IN8O and a molecular weight of 490.39 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
PubChem CID111518518
Molecular FormulaC17H31IN8O
Molecular Weight490.39 g/mol
Exact Mass490.17
IUPAC NameN-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C17H30N8O.HI/c1-3-15-22-20-13-25(15)7-6-19-17(18-2)24-10-8-23(9-11-24)12-16(26)21-14-4-5-14;/h13-14H,3-12H2,1-2H3,(H,18,19)(H,21,26);1H
InChIKeyPNAXCRCTGTUGNO-UHFFFAOYSA-N
XLogP-0.07
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;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

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111512515
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465836
4-(2,3-dimethylphenyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513105
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111510877
2-ethyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109485640
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111512744
tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111701548
N-cyclopropyl-2-[4-[N'-methyl-N-(2-propylcyclopropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 75512751
3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111699183
2-[[(cyclohexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517381
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxy-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111515592
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 N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (CID 111518518) is N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is CCc1nncn1CCN/C(=N\C)N1CCN(CC(=O)NC2CC2)CC1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The InChIKey is PNAXCRCTGTUGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N8O.HI/c1-3-15-22-20-13-25(15)7-6-19-17(18-2)24-10-8-23(9-11-24)12-16(26)21-14-4-5-14;/h13-14H,3-12H2,1-2H3,(H,18,19)(H,21,26);1H.
What are the key properties of N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is sourced from PubChem (CID 111518518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).