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

C21H36IN5 — CID 111238422

IUPAC4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C21H35N5.HI/c1-5-22-21(23-15-19-9-10-24(4)16-19)26-13-11-25(12-14-26)20-8-6-7-17(2)18(20)3;/h6-8,19H,5,9-16H2,1-4H3,(H,22,23);1H
InChIKeyHBKAQOSFXBRCLN-UHFFFAOYSA-N
MW485.46 g/mol
LogP2.96
Rot. Bonds4

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

4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111238422) has the molecular formula C21H36IN5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111238422
Molecular FormulaC21H36IN5
Molecular Weight485.46 g/mol
Exact Mass485.20
IUPAC Name4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C21H35N5.HI/c1-5-22-21(23-15-19-9-10-24(4)16-19)26-13-11-25(12-14-26)20-8-6-7-17(2)18(20)3;/h6-8,19H,5,9-16H2,1-4H3,(H,22,23);1H
InChIKeyHBKAQOSFXBRCLN-UHFFFAOYSA-N
XLogP2.96
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.96
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

4-(2-chlorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111177382
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238082
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111238525
4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111238420
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111513117
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259
methyl 3-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate
CID 111238541
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166648

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111238422) is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(C)C1)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HBKAQOSFXBRCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5.HI/c1-5-22-21(23-15-19-9-10-24(4)16-19)26-13-11-25(12-14-26)20-8-6-7-17(2)18(20)3;/h6-8,19H,5,9-16H2,1-4H3,(H,22,23);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 485.46 g/mol, XLogP of 2.96, 4 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'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111238422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).