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

C20H30N6 — CID 111238525

IUPAC4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cnn(C)c1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C20H30N6/c1-5-21-20(22-13-18-14-23-24(4)15-18)26-11-9-25(10-12-26)19-8-6-7-16(2)17(19)3/h6-8,14-15H,5,9-13H2,1-4H3,(H,21,22)
InChIKeyAVNCKRFQEIIYAS-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.32
Rot. Bonds4

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

4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111238525) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID111238525
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cnn(C)c1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C20H30N6/c1-5-21-20(22-13-18-14-23-24(4)15-18)26-11-9-25(10-12-26)19-8-6-7-16(2)17(19)3/h6-8,14-15H,5,9-13H2,1-4H3,(H,21,22)
InChIKeyAVNCKRFQEIIYAS-UHFFFAOYSA-N
XLogP2.32
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111238187
4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238186
3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238354
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111185194
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111238422
methyl 3-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate
CID 111238541
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238082
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111238076
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427545
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111238470
methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
CID 111238067

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide (CID 111238525) is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1cnn(C)c1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is AVNCKRFQEIIYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c1-5-21-20(22-13-18-14-23-24(4)15-18)26-11-9-25(10-12-26)19-8-6-7-16(2)17(19)3/h6-8,14-15H,5,9-13H2,1-4H3,(H,21,22).
What are the key properties of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide?
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 354.50 g/mol, XLogP of 2.32, 4 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'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111238525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).