N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

C28H40N4O3 — CID 172964617

IUPACN-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)N/N=C/c3cc(C(C)C)cc(C(C)(C)C)c3O)CC2)cc1
InChIInChI=1S/C28H40N4O3/c1-20(2)22-15-23(27(34)25(16-22)28(3,4)5)17-29-30-26(33)19-32-13-11-31(12-14-32)18-21-7-9-24(35-6)10-8-21/h7-10,15-17,20,34H,11-14,18-19H2,1-6H3,(H,30,33)/b29-17+
InChIKeyMPSUBCCNKGMDHI-STBIYBPSSA-N
MW480.65 g/mol
LogP4.09
Rot. Bonds8

About N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 172964617) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID172964617
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC NameN-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)N/N=C/c3cc(C(C)C)cc(C(C)(C)C)c3O)CC2)cc1
InChIInChI=1S/C28H40N4O3/c1-20(2)22-15-23(27(34)25(16-22)28(3,4)5)17-29-30-26(33)19-32-13-11-31(12-14-32)18-21-7-9-24(35-6)10-8-21/h7-10,15-17,20,34H,11-14,18-19H2,1-6H3,(H,30,33)/b29-17+
InChIKeyMPSUBCCNKGMDHI-STBIYBPSSA-N
XLogP4.09
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide 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-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 135538879
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135487283
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6866404
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 136510235
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
N-[(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 1390261
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
CID 5406502
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
CID 788742
2-(4-benzylpiperazin-1-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4194435
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 136789403
2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 5338397
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130606

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 172964617) is N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(CN2CCN(CC(=O)N/N=C/c3cc(C(C)C)cc(C(C)(C)C)c3O)CC2)cc1.
What is the InChIKey of N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is MPSUBCCNKGMDHI-STBIYBPSSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-20(2)22-15-23(27(34)25(16-22)28(3,4)5)17-29-30-26(33)19-32-13-11-31(12-14-32)18-21-7-9-24(35-6)10-8-21/h7-10,15-17,20,34H,11-14,18-19H2,1-6H3,(H,30,33)/b29-17+.
What are the key properties of N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 480.65 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 172964617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).