N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H34IN7 — CID 111516586

IUPACN-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)N1CCN(Cc2cccc(C)c2)CC1.I
InChIInChI=1S/C21H33N7.HI/c1-4-20-25-24-17-28(20)10-9-23-21(22-5-2)27-13-11-26(12-14-27)16-19-8-6-7-18(3)15-19;/h6-8,15,17H,4-5,9-14,16H2,1-3H3,(H,22,23);1H
InChIKeyDLWILFORQPHKRR-UHFFFAOYSA-N
MW511.46 g/mol
LogP2.55
Rot. Bonds7

About N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111516586) has the molecular formula C21H34IN7 and a molecular weight of 511.46 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111516586
Molecular FormulaC21H34IN7
Molecular Weight511.46 g/mol
Exact Mass511.19
IUPAC NameN-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)N1CCN(Cc2cccc(C)c2)CC1.I
InChIInChI=1S/C21H33N7.HI/c1-4-20-25-24-17-28(20)10-9-23-21(22-5-2)27-13-11-26(12-14-27)16-19-8-6-7-18(3)15-19;/h6-8,15,17H,4-5,9-14,16H2,1-3H3,(H,22,23);1H
InChIKeyDLWILFORQPHKRR-UHFFFAOYSA-N
XLogP2.55
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
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 N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]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

Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111517063
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923689
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493017
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(3-methylphenyl)ethyl]guanidine
CID 111700061
4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923673
4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 136923543
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide
CID 111517747
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110020545
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111699284
4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923544

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111516586) is N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCn1cnnc1CC)N1CCN(Cc2cccc(C)c2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DLWILFORQPHKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7.HI/c1-4-20-25-24-17-28(20)10-9-23-21(22-5-2)27-13-11-26(12-14-27)16-19-8-6-7-18(3)15-19;/h6-8,15,17H,4-5,9-14,16H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 511.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111516586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).