N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C31H38N2O3 — CID 133147664

IUPACN-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)COc2cc(C)ccc2C)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C31H38N2O3/c1-22-13-16-26(17-14-22)20-33(29(34)21-36-28-18-23(2)12-15-24(28)3)27(30(35)32-31(4,5)6)19-25-10-8-7-9-11-25/h7-18,27H,19-21H2,1-6H3,(H,32,35)
InChIKeyYBWXWPBPOYKWKF-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.55
Rot. Bonds9

About N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133147664) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133147664
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC NameN-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)COc2cc(C)ccc2C)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C31H38N2O3/c1-22-13-16-26(17-14-22)20-33(29(34)21-36-28-18-23(2)12-15-24(28)3)27(30(35)32-31(4,5)6)19-25-10-8-7-9-11-25/h7-18,27H,19-21H2,1-6H3,(H,32,35)
InChIKeyYBWXWPBPOYKWKF-UHFFFAOYSA-N
XLogP5.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146995
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132613864
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133262817
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195360
N-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147414
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614761
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133147666
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226988
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612145
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132613829
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639386

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133147664) is N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is YBWXWPBPOYKWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-22-13-16-26(17-14-22)20-33(29(34)21-36-28-18-23(2)12-15-24(28)3)27(30(35)32-31(4,5)6)19-25-10-8-7-9-11-25/h7-18,27H,19-21H2,1-6H3,(H,32,35).
What are the key properties of N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 486.66 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).