N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide

C27H26N4O2 — CID 44722959

IUPACN-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
SMILESC/C(=N\NC(=O)COc1ccc(C)cc1-c1ccnn1-c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C27H26N4O2/c1-19-9-12-22(13-10-19)21(3)29-30-27(32)18-33-26-14-11-20(2)17-24(26)25-15-16-28-31(25)23-7-5-4-6-8-23/h4-17H,18H2,1-3H3,(H,30,32)/b29-21+
InChIKeyXTVBPWFFQMBBQT-XHLNEMQHSA-N
MW438.53 g/mol
LogP5.08
Rot. Bonds7

About N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide

N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide (PubChem CID 44722959) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
PubChem CID44722959
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC NameN-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
SMILESC/C(=N\NC(=O)COc1ccc(C)cc1-c1ccnn1-c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C27H26N4O2/c1-19-9-12-22(13-10-19)21(3)29-30-27(32)18-33-26-14-11-20(2)17-24(26)25-15-16-28-31(25)23-7-5-4-6-8-23/h4-17H,18H2,1-3H3,(H,30,32)/b29-21+
InChIKeyXTVBPWFFQMBBQT-XHLNEMQHSA-N
XLogP5.08
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
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

2-(2,5-dimethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 958391
N-[(E)-benzylideneamino]-2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44722971
2-(4-methyl-2-nitrophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 758143
2-(2,4-dimethylphenoxy)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 92847264
2-(3-methylphenoxy)-N-[1-(4-methylphenyl)ethylideneamino]acetamide
CID 968545
2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 44724900
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-phenylphenoxy)acetamide
CID 135609476
2-(2-bromo-4-methylphenoxy)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6123669
2-(2,5-dimethylphenoxy)-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 921075
2-(2-bromo-4-chlorophenoxy)-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4553422
2-(4-bromo-2-methoxyphenoxy)-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 3468088
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5424413

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide?
The IUPAC name of N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide (CID 44722959) is N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide?
The canonical SMILES for N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide is C/C(=N\NC(=O)COc1ccc(C)cc1-c1ccnn1-c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide?
The InChIKey is XTVBPWFFQMBBQT-XHLNEMQHSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-19-9-12-22(13-10-19)21(3)29-30-27(32)18-33-26-14-11-20(2)17-24(26)25-15-16-28-31(25)23-7-5-4-6-8-23/h4-17H,18H2,1-3H3,(H,30,32)/b29-21+.
What are the key properties of N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide?
N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide has a molecular weight of 438.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide is sourced from PubChem (CID 44722959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).