4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide

C23H31N5O — CID 111238187

IUPAC4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H31N5O/c1-4-25-23(26-16-19-8-10-20(11-9-19)22(24)29)28-14-12-27(13-15-28)21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3,(H2,24,29)(H,25,26)
InChIKeyUVWBQUPFZOZDLF-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.69
Rot. Bonds5

About 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide

4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111238187) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide
PubChem CID111238187
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H31N5O/c1-4-25-23(26-16-19-8-10-20(11-9-19)22(24)29)28-14-12-27(13-15-28)21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3,(H2,24,29)(H,25,26)
InChIKeyUVWBQUPFZOZDLF-UHFFFAOYSA-N
XLogP2.69
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;hydroiodide
CID 111238186
3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238354
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111238525
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
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148842
methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
CID 111238067
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111238396
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
4-[[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]methyl]benzamide
CID 109480328

Frequently Asked Questions

What is the IUPAC name of 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide (CID 111238187) is 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is UVWBQUPFZOZDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-4-25-23(26-16-19-8-10-20(11-9-19)22(24)29)28-14-12-27(13-15-28)21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3,(H2,24,29)(H,25,26).
What are the key properties of 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide?
4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 393.54 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111238187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).