2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C31H38N2O3 — CID 133146729

IUPAC2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)c1ccccc1OCC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C31H38N2O3/c1-23(2)26-18-12-13-19-28(26)36-22-29(34)33(21-25-16-10-7-11-17-25)27(30(35)32-31(3,4)5)20-24-14-8-6-9-15-24/h6-19,23,27H,20-22H2,1-5H3,(H,32,35)
InChIKeyHDJDLLCXNLSEAR-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.74
Rot. Bonds10

About 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133146729) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133146729
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)c1ccccc1OCC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C31H38N2O3/c1-23(2)26-18-12-13-19-28(26)36-22-29(34)33(21-25-16-10-7-11-17-25)27(30(35)32-31(3,4)5)20-24-14-8-6-9-15-24/h6-19,23,27H,20-22H2,1-5H3,(H,32,35)
InChIKeyHDJDLLCXNLSEAR-UHFFFAOYSA-N
XLogP5.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175887
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133192747
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517429
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100506465
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147664
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233813
2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259274
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133147666
2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177867
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133262805
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133262896

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133146729) is 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is HDJDLLCXNLSEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-23(2)26-18-12-13-19-28(26)36-22-29(34)33(21-25-16-10-7-11-17-25)27(30(35)32-31(3,4)5)20-24-14-8-6-9-15-24/h6-19,23,27H,20-22H2,1-5H3,(H,32,35).
What are the key properties of 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 486.66 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133146729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).