2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C31H38N2O3 — CID 133195357

IUPAC2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H38N2O3/c1-23(2)32-30(35)28(20-24-12-8-6-9-13-24)33(21-25-14-10-7-11-15-25)29(34)22-36-27-18-16-26(17-19-27)31(3,4)5/h6-19,23,28H,20-22H2,1-5H3,(H,32,35)
InChIKeyVIMCXTKEABNDLL-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.53
Rot. Bonds10

About 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195357) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133195357
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H38N2O3/c1-23(2)32-30(35)28(20-24-12-8-6-9-13-24)33(21-25-14-10-7-11-15-25)29(34)22-36-27-18-16-26(17-19-27)31(3,4)5/h6-19,23,28H,20-22H2,1-5H3,(H,32,35)
InChIKeyVIMCXTKEABNDLL-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527224
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732341
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549457
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150973
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649727
2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619467
N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227652
N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262811
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100589159
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527125
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132615726

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195357) is 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is VIMCXTKEABNDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-23(2)32-30(35)28(20-24-12-8-6-9-13-24)33(21-25-14-10-7-11-15-25)29(34)22-36-27-18-16-26(17-19-27)31(3,4)5/h6-19,23,28H,20-22H2,1-5H3,(H,32,35).
What are the key properties of 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 486.66 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).