3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

C22H28ClN5O — CID 111186499

IUPAC3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O/c1-3-25-22(26-16-17-6-4-7-18(14-17)21(29)24-2)28-12-10-27(11-13-28)20-9-5-8-19(23)15-20/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyHQQHOQZYIFYBAL-UHFFFAOYSA-N
MW413.95 g/mol
LogP2.99
Rot. Bonds5

About 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111186499) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111186499
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O/c1-3-25-22(26-16-17-6-4-7-18(14-17)21(29)24-2)28-12-10-27(11-13-28)20-9-5-8-19(23)15-20/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyHQQHOQZYIFYBAL-UHFFFAOYSA-N
XLogP2.99
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.99
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'}

Analyze 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186550
3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 111234077
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111724768
3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414372
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111186907
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
4-(3-chlorophenyl)-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111186488
N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide
CID 111186611
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
N-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 110961808

Frequently Asked Questions

What is the IUPAC name of 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (CID 111186499) is 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is HQQHOQZYIFYBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-3-25-22(26-16-17-6-4-7-18(14-17)21(29)24-2)28-12-10-27(11-13-28)20-9-5-8-19(23)15-20/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 413.95 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111186499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).