2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide

C37H44N6O4 — CID 135722072

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide
SMILESCCOC1=Nn2c(nnc2-c2cccc(NC(=O)C(C)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)/C1=N/c1ccc(O)cc1
InChIInChI=1S/C37H44N6O4/c1-9-36(5,6)25-15-20-30(29(22-25)37(7,8)10-2)47-23(4)34(45)39-27-14-12-13-24(21-27)32-40-41-33-31(35(46-11-3)42-43(32)33)38-26-16-18-28(44)19-17-26/h12-23,44H,9-11H2,1-8H3,(H,39,45)/b38-31-
InChIKeyZGDIUDYAAKMUGM-NXKIGICWSA-N
MW636.80 g/mol
LogP7.76
Rot. Bonds11

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide (PubChem CID 135722072) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide
PubChem CID135722072
Molecular FormulaC37H44N6O4
Molecular Weight636.80 g/mol
Exact Mass636.34
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide
SMILESCCOC1=Nn2c(nnc2-c2cccc(NC(=O)C(C)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)/C1=N/c1ccc(O)cc1
InChIInChI=1S/C37H44N6O4/c1-9-36(5,6)25-15-20-30(29(22-25)37(7,8)10-2)47-23(4)34(45)39-27-14-12-13-24(21-27)32-40-41-33-31(35(46-11-3)42-43(32)33)38-26-16-18-28(44)19-17-26/h12-23,44H,9-11H2,1-8H3,(H,39,45)/b38-31-
InChIKeyZGDIUDYAAKMUGM-NXKIGICWSA-N
XLogP7.76
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide
CID 54561887
2-(2-tert-butylphenoxy)-N-(3-methylphenyl)propanamide
CID 53266482
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
2-(3-ethoxyphenoxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
CID 43971607
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
CID 90738676
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254
N-(3-ethoxyphenyl)-2-(3-methylphenoxy)propanamide
CID 17098138
2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
CID 88800596
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide
CID 20652926
propyl 3-[2-(2-tert-butylphenoxy)propanoylamino]benzoate
CID 53266502
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide (CID 135722072) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide is CCOC1=Nn2c(nnc2-c2cccc(NC(=O)C(C)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)/C1=N/c1ccc(O)cc1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide?
The InChIKey is ZGDIUDYAAKMUGM-NXKIGICWSA-N. The full InChI is InChI=1S/C37H44N6O4/c1-9-36(5,6)25-15-20-30(29(22-25)37(7,8)10-2)47-23(4)34(45)39-27-14-12-13-24(21-27)32-40-41-33-31(35(46-11-3)42-43(32)33)38-26-16-18-28(44)19-17-26/h12-23,44H,9-11H2,1-8H3,(H,39,45)/b38-31-.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide has a molecular weight of 636.80 g/mol, XLogP of 7.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide is sourced from PubChem (CID 135722072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).