4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide

C22H32IN5 — CID 111238076

IUPAC4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C22H31N5.HI/c1-4-23-22(25-13-11-20-9-5-6-12-24-20)27-16-14-26(15-17-27)21-10-7-8-18(2)19(21)3;/h5-10,12H,4,11,13-17H2,1-3H3,(H,23,25);1H
InChIKeySTJCZXMZXUBQOL-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.65
Rot. Bonds5

About 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide

4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111238076) has the molecular formula C22H32IN5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111238076
Molecular FormulaC22H32IN5
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC Name4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C22H31N5.HI/c1-4-23-22(25-13-11-20-9-5-6-12-24-20)27-16-14-26(15-17-27)21-10-7-8-18(2)19(21)3;/h5-10,12H,4,11,13-17H2,1-3H3,(H,23,25);1H
InChIKeySTJCZXMZXUBQOL-UHFFFAOYSA-N
XLogP3.65
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111242080
methyl 3-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate
CID 111238541
N-ethyl-N'-(2-pyridin-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376386
N-ethyl-N'-(2-pyridin-2-ylethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984033
4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111238420
methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
CID 111238067
4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238358
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111238396
N-ethyl-2-(2-methylphenyl)-N'-(2-pyridin-2-ylethyl)morpholine-4-carboximidamide
CID 109479902
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111238422
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111238525

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111238076) is 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccccn1)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is STJCZXMZXUBQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5.HI/c1-4-23-22(25-13-11-20-9-5-6-12-24-20)27-16-14-26(15-17-27)21-10-7-8-18(2)19(21)3;/h5-10,12H,4,11,13-17H2,1-3H3,(H,23,25);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide?
4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 493.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111238076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).