2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid

C21H24N4O3 — CID 6865035

IUPAC2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C21H24N4O3/c26-20(23-22-14-18-8-4-5-9-19(18)21(27)28)16-25-12-10-24(11-13-25)15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,23,26)(H,27,28)/b22-14+
InChIKeyKMJKKBIXHYNHJX-HYARGMPZSA-N
MW380.45 g/mol
LogP1.65
Rot. Bonds7

About 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6865035) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6865035
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C21H24N4O3/c26-20(23-22-14-18-8-4-5-9-19(18)21(27)28)16-25-12-10-24(11-13-25)15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,23,26)(H,27,28)/b22-14+
InChIKeyKMJKKBIXHYNHJX-HYARGMPZSA-N
XLogP1.65
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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-methylphenyl)methylideneamino]acetamide
CID 6885338
2-[(Z)-[(2-piperidin-1-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426518
2-[(Z)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426552
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6866404
2-(4-benzylpiperazin-1-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6146827
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide
CID 138741424
2-[2-[[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1185540
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135487283
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1383048

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid (CID 6865035) is 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid is O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is KMJKKBIXHYNHJX-HYARGMPZSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-20(23-22-14-18-8-4-5-9-19(18)21(27)28)16-25-12-10-24(11-13-25)15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,23,26)(H,27,28)/b22-14+.
What are the key properties of 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 380.45 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6865035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).