2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide

C36H46N4O4 — CID 3342010

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)Nc2cccc(C#N)c2)c(O)c1
InChIInChI=1S/C36H46N4O4/c1-8-11-15-32(44-31-19-16-25(35(4,5)9-2)21-28(31)36(6,7)10-3)33(42)38-27-17-18-29(30(41)22-27)40-34(43)39-26-14-12-13-24(20-26)23-37/h12-14,16-22,32,41H,8-11,15H2,1-7H3,(H,38,42)(H2,39,40,43)
InChIKeyWFZMHTNXSRJPOE-UHFFFAOYSA-N
MW598.79 g/mol
LogP8.86
Rot. Bonds13

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide (PubChem CID 3342010) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
PubChem CID3342010
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)Nc2cccc(C#N)c2)c(O)c1
InChIInChI=1S/C36H46N4O4/c1-8-11-15-32(44-31-19-16-25(35(4,5)9-2)21-28(31)36(6,7)10-3)33(42)38-27-17-18-29(30(41)22-27)40-34(43)39-26-14-12-13-24(20-26)23-37/h12-14,16-22,32,41H,8-11,15H2,1-7H3,(H,38,42)(H2,39,40,43)
InChIKeyWFZMHTNXSRJPOE-UHFFFAOYSA-N
XLogP8.86
TPSA123.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 58.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
CID 22955856
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide
CID 20530645
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide
CID 101292230
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 3920522
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
CID 23336930
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(1,1,2,2,3,3,4-heptafluorobutylamino)-3-hydroxyphenyl]butanamide
CID 88713806
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenyl-1H-imidazol-5-yl)phenyl]hexanamide
CID 14670499
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide (CID 3342010) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide is CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)Nc2cccc(C#N)c2)c(O)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide?
The InChIKey is WFZMHTNXSRJPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-8-11-15-32(44-31-19-16-25(35(4,5)9-2)21-28(31)36(6,7)10-3)33(42)38-27-17-18-29(30(41)22-27)40-34(43)39-26-14-12-13-24(20-26)23-37/h12-14,16-22,32,41H,8-11,15H2,1-7H3,(H,38,42)(H2,39,40,43).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide has a molecular weight of 598.79 g/mol, XLogP of 8.86, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide is sourced from PubChem (CID 3342010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).