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

C23H32IN5O — CID 111238354

IUPAC3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-4-25-23(26-16-19-8-6-9-20(15-19)22(24)29)28-13-11-27(12-14-28)21-10-5-7-17(2)18(21)3;/h5-10,15H,4,11-14,16H2,1-3H3,(H2,24,29)(H,25,26);1H
InChIKeyZYXZQQSGHXHMOA-UHFFFAOYSA-N
MW521.45 g/mol
LogP3.31
Rot. Bonds5

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

3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111238354) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111238354
Molecular FormulaC23H32IN5O
Molecular Weight521.45 g/mol
Exact Mass521.17
IUPAC Name3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-4-25-23(26-16-19-8-6-9-20(15-19)22(24)29)28-13-11-27(12-14-28)21-10-5-7-17(2)18(21)3;/h5-10,15H,4,11-14,16H2,1-3H3,(H2,24,29)(H,25,26);1H
InChIKeyZYXZQQSGHXHMOA-UHFFFAOYSA-N
XLogP3.31
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 53.31
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'}, {'alert_name': 'iodine', '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
4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111238187
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 110955462
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264
3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 111234077
3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 109378825
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111238525
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111238396
3-[[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]methyl]benzamide
CID 109481109

Frequently Asked Questions

What is the IUPAC name of 3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111238354) is 3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is ZYXZQQSGHXHMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-4-25-23(26-16-19-8-6-9-20(15-19)22(24)29)28-13-11-27(12-14-28)21-10-5-7-17(2)18(21)3;/h5-10,15H,4,11-14,16H2,1-3H3,(H2,24,29)(H,25,26);1H.
What are the key properties of 3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111238354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).