2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide

C26H32N4O3 — CID 5431600

IUPAC2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C
InChIInChI=1S/C26H32N4O3/c1-18-13-19(2)30(29-18)16-21-14-20(7-12-24(21)32-6)15-27-28-25(31)17-33-23-10-8-22(9-11-23)26(3,4)5/h7-15H,16-17H2,1-6H3,(H,28,31)/b27-15-
InChIKeyTXOLTAWOEMUYSV-DICXZTSXSA-N
MW448.57 g/mol
LogP4.38
Rot. Bonds8

About 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide

2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide (PubChem CID 5431600) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide
PubChem CID5431600
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C
InChIInChI=1S/C26H32N4O3/c1-18-13-19(2)30(29-18)16-21-14-20(7-12-24(21)32-6)15-27-28-25(31)17-33-23-10-8-22(9-11-23)26(3,4)5/h7-15H,16-17H2,1-6H3,(H,28,31)/b27-15-
InChIKeyTXOLTAWOEMUYSV-DICXZTSXSA-N
XLogP4.38
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide (CID 5431600) is 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is TXOLTAWOEMUYSV-DICXZTSXSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18-13-19(2)30(29-18)16-21-14-20(7-12-24(21)32-6)15-27-28-25(31)17-33-23-10-8-22(9-11-23)26(3,4)5/h7-15H,16-17H2,1-6H3,(H,28,31)/b27-15-.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide?
2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 448.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 5431600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).