3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C28H32N4O3 — CID 135521584

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIInChI=1S/C28H32N4O3/c1-35-26-20-22(12-13-25(26)33)21-29-30-27(34)14-15-31-16-18-32(19-17-31)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20-21,28,33H,14-19H2,1H3,(H,30,34)/b29-21+
InChIKeyVOIXUJQSPVUIPB-XHLNEMQHSA-N
MW472.59 g/mol
LogP3.65
Rot. Bonds9

About 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135521584) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID135521584
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIInChI=1S/C28H32N4O3/c1-35-26-20-22(12-13-25(26)33)21-29-30-27(34)14-15-31-16-18-32(19-17-31)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20-21,28,33H,14-19H2,1H3,(H,30,34)/b29-21+
InChIKeyVOIXUJQSPVUIPB-XHLNEMQHSA-N
XLogP3.65
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide 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

N-Cyclohexyl-2-(4-hydroxy-3-methoxy-benzylidene-hydrazinocarbonyl)-acetamide
CID 135411910
N'-(3,4-dimethoxybenzylidene)-3-(4-phenyl-1-piperazinyl)propanohydrazide
CID 5435009
3-(4-benzyl-1-piperazinyl)-N'-(3,4,5-trimethoxybenzylidene)propanohydrazide
CID 5435010
N-[(1Z)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-N'-(2-phenylethyl)propane-1, 3-diamide
CID 135411907
N'-(4-hydroxy-3-methoxybenzylidene)-3-(1-piperidinyl)propanohydrazide
CID 135433303
(E)-3-(4-benzhydrylpiperazin-1-yl)-N'-(2,5-dimethoxybenzylidene)propanehydrazide
CID 16806849
(E)-3-(4-benzhydrylpiperazin-1-yl)-N'-(4-hydroxybenzylidene)propanehydrazide
CID 135517167
2-(4-benzyl-1-piperazinyl)-N'-[(E)-(3,4-dimethoxyphenyl)methylidene]acetohydrazide
CID 9625548
US10196346, Example 24
CID 137129812
US10196346, Example 13
CID 137136949
1-Piperazineacetic acid, 4-phenyl-, ((3-hydroxy-4-methoxyphenyl)methylene)hydrazide
CID 9588025
1-Piperazineacetic acid, 4-(2-methylphenyl)-, ((3-hydroxy-4-methoxyphenyl)methylene)hydrazide
CID 9588031

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135521584) is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1O.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is VOIXUJQSPVUIPB-XHLNEMQHSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-35-26-20-22(12-13-25(26)33)21-29-30-27(34)14-15-31-16-18-32(19-17-31)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20-21,28,33H,14-19H2,1H3,(H,30,34)/b29-21+.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 472.59 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135521584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).