4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide

C22H28N4O3 — CID 134584596

IUPAC4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide
SMILESCOc1cccc(N2CCN(C3COC3)CC2Cc2ccc(C(=O)NN)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-28-21-4-2-3-18(12-21)26-10-9-25(20-14-29-15-20)13-19(26)11-16-5-7-17(8-6-16)22(27)24-23/h2-8,12,19-20H,9-11,13-15,23H2,1H3,(H,24,27)
InChIKeyBLVKDXBZQYUBCN-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.43
Rot. Bonds6

About 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide

4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide (PubChem CID 134584596) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide.

Molecular Properties

Compound Name4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide
PubChem CID134584596
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide
SMILESCOc1cccc(N2CCN(C3COC3)CC2Cc2ccc(C(=O)NN)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-28-21-4-2-3-18(12-21)26-10-9-25(20-14-29-15-20)13-19(26)11-16-5-7-17(8-6-16)22(27)24-23/h2-8,12,19-20H,9-11,13-15,23H2,1H3,(H,24,27)
InChIKeyBLVKDXBZQYUBCN-UHFFFAOYSA-N
XLogP1.43
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide?
The IUPAC name of 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide (CID 134584596) is 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide.
What is the SMILES notation for 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide?
The canonical SMILES for 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide is COc1cccc(N2CCN(C3COC3)CC2Cc2ccc(C(=O)NN)cc2)c1.
What is the InChIKey of 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide?
The InChIKey is BLVKDXBZQYUBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-28-21-4-2-3-18(12-21)26-10-9-25(20-14-29-15-20)13-19(26)11-16-5-7-17(8-6-16)22(27)24-23/h2-8,12,19-20H,9-11,13-15,23H2,1H3,(H,24,27).
What are the key properties of 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide?
4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide has a molecular weight of 396.49 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide is sourced from PubChem (CID 134584596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).