3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide

C35H44N2O4 — CID 3911356

IUPAC3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)CC(=O)Nc3cc(C)cc(C)c3)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C35H44N2O4/c1-9-34(5,6)26-13-16-31(29(20-26)35(7,8)10-2)41-22-33(40)36-27-14-11-25(12-15-27)30(38)21-32(39)37-28-18-23(3)17-24(4)19-28/h11-20H,9-10,21-22H2,1-8H3,(H,36,40)(H,37,39)
InChIKeyGTAHNPRGPFSJNF-UHFFFAOYSA-N
MW556.75 g/mol
LogP7.91
Rot. Bonds12

About 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide

3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide (PubChem CID 3911356) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
PubChem CID3911356
Molecular FormulaC35H44N2O4
Molecular Weight556.75 g/mol
Exact Mass556.33
IUPAC Name3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)CC(=O)Nc3cc(C)cc(C)c3)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C35H44N2O4/c1-9-34(5,6)26-13-16-31(29(20-26)35(7,8)10-2)41-22-33(40)36-27-14-11-25(12-15-27)30(38)21-32(39)37-28-18-23(3)17-24(4)19-28/h11-20H,9-10,21-22H2,1-8H3,(H,36,40)(H,37,39)
InChIKeyGTAHNPRGPFSJNF-UHFFFAOYSA-N
XLogP7.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4164895
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
CID 22765488
propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate
CID 17356495
N-(4-fluorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093193
N-(4-bromophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093191
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide
CID 58892697
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081
4-tert-butyl-N-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235006

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide (CID 3911356) is 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide is CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)CC(=O)Nc3cc(C)cc(C)c3)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide?
The InChIKey is GTAHNPRGPFSJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-9-34(5,6)26-13-16-31(29(20-26)35(7,8)10-2)41-22-33(40)36-27-14-11-25(12-15-27)30(38)21-32(39)37-28-18-23(3)17-24(4)19-28/h11-20H,9-10,21-22H2,1-8H3,(H,36,40)(H,37,39).
What are the key properties of 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide?
3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide has a molecular weight of 556.75 g/mol, XLogP of 7.91, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide is sourced from PubChem (CID 3911356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).