2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide

C22H28N4O — CID 138741424

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide
SMILESCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C22H28N4O/c1-18-7-6-10-21(19(18)2)15-23-24-22(27)17-26-13-11-25(12-14-26)16-20-8-4-3-5-9-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,24,27)/b23-15+
InChIKeyCXQMASMHFOUNCE-HZHRSRAPSA-N
MW364.49 g/mol
LogP2.57
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide

2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide (PubChem CID 138741424) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide
PubChem CID138741424
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide
SMILESCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C22H28N4O/c1-18-7-6-10-21(19(18)2)15-23-24-22(27)17-26-13-11-25(12-14-26)16-20-8-4-3-5-9-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,24,27)/b23-15+
InChIKeyCXQMASMHFOUNCE-HZHRSRAPSA-N
XLogP2.57
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6885338
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1383048
2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865035
N-[(2-aminophenyl)methylideneamino]-2-(4-benzylpiperazin-1-yl)acetamide
CID 123995368
2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide
CID 137072839
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6866404
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-(4-benzylpiperazin-1-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6146827
2-(4-benzylpiperazin-1-yl)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3714192
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887474
2-[2-[[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1185540
2-(4-benzylpiperazin-1-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4194435

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide (CID 138741424) is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide is Cc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide?
The InChIKey is CXQMASMHFOUNCE-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H28N4O/c1-18-7-6-10-21(19(18)2)15-23-24-22(27)17-26-13-11-25(12-14-26)16-20-8-4-3-5-9-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,24,27)/b23-15+.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide has a molecular weight of 364.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 138741424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).