4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide

C22H39IN4O2 — CID 111238420

IUPAC4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCOCCOC)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C22H38N4O2.HI/c1-5-23-22(24-11-6-7-16-28-18-17-27-4)26-14-12-25(13-15-26)21-10-8-9-19(2)20(21)3;/h8-10H,5-7,11-18H2,1-4H3,(H,23,24);1H
InChIKeyJZAUYRVCTNJMTQ-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.45
Rot. Bonds10

About 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide

4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111238420) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111238420
Molecular FormulaC22H39IN4O2
Molecular Weight518.48 g/mol
Exact Mass518.21
IUPAC Name4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCOCCOC)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C22H38N4O2.HI/c1-5-23-22(24-11-6-7-16-28-18-17-27-4)26-14-12-25(13-15-26)21-10-8-9-19(2)20(21)3;/h8-10H,5-7,11-18H2,1-4H3,(H,23,24);1H
InChIKeyJZAUYRVCTNJMTQ-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
CID 111238067
4-(2-chlorophenyl)-N-ethyl-N'-[3-(2-methoxyethoxy)propyl]piperazine-1-carboximidamide
CID 111177610
methyl 3-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate
CID 111238541
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
N'-(4-ethoxybutyl)-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133402
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133433
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111238396
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947155
4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111238076
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111238422
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide (CID 111238420) is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCOCCOC)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JZAUYRVCTNJMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-5-23-22(24-11-6-7-16-28-18-17-27-4)26-14-12-25(13-15-26)21-10-8-9-19(2)20(21)3;/h8-10H,5-7,11-18H2,1-4H3,(H,23,24);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide?
4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111238420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).