3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide

C34H42N2O5 — CID 22765488

IUPAC3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)C(OC)C(=O)Nc3ccccc3)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C34H42N2O5/c1-8-33(3,4)24-18-19-28(27(21-24)34(5,6)9-2)41-22-29(37)35-26-17-13-14-23(20-26)30(38)31(40-7)32(39)36-25-15-11-10-12-16-25/h10-21,31H,8-9,22H2,1-7H3,(H,35,37)(H,36,39)
InChIKeyFKZBXSJWAQZFKJ-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.92
Rot. Bonds13

About 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide

3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide (PubChem CID 22765488) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
PubChem CID22765488
Molecular FormulaC34H42N2O5
Molecular Weight558.72 g/mol
Exact Mass558.31
IUPAC Name3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)C(OC)C(=O)Nc3ccccc3)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C34H42N2O5/c1-8-33(3,4)24-18-19-28(27(21-24)34(5,6)9-2)41-22-29(37)35-26-17-13-14-23(20-26)30(38)31(40-7)32(39)36-25-15-11-10-12-16-25/h10-21,31H,8-9,22H2,1-7H3,(H,35,37)(H,36,39)
InChIKeyFKZBXSJWAQZFKJ-UHFFFAOYSA-N
XLogP6.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
N-[3-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]phenyl]benzamide
CID 17234915
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
N-(3-acetylphenyl)-2-(2,4-ditert-butylphenoxy)acetamide
CID 17356505
N-(3-acetylphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093218
3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
CID 3911356
N-[3-[[2-(2-tert-butylphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 17189278
N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
CID 20559200
3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate
CID 5123909
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4164895
N-methyl-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide
CID 17233162

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide (CID 22765488) is 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide is CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)C(OC)C(=O)Nc3ccccc3)c2)c(C(C)(C)CC)c1.
What is the InChIKey of 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide?
The InChIKey is FKZBXSJWAQZFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-8-33(3,4)24-18-19-28(27(21-24)34(5,6)9-2)41-22-29(37)35-26-17-13-14-23(20-26)30(38)31(40-7)32(39)36-25-15-11-10-12-16-25/h10-21,31H,8-9,22H2,1-7H3,(H,35,37)(H,36,39).
What are the key properties of 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide?
3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide has a molecular weight of 558.72 g/mol, XLogP of 6.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 22765488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).