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

C31H38N2O4 — CID 133198204

IUPACN-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2cccc(C)c2C)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H38N2O4/c1-22-12-10-17-28(23(22)2)37-21-29(34)33(20-25-15-11-16-26(18-25)36-6)27(30(35)32-31(3,4)5)19-24-13-8-7-9-14-24/h7-18,27H,19-21H2,1-6H3,(H,32,35)
InChIKeyBEAKOCFDXKMSLX-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.25
Rot. Bonds10

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

N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133198204) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133198204
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC NameN-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2cccc(C)c2C)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H38N2O4/c1-22-12-10-17-28(23(22)2)37-21-29(34)33(20-25-15-11-16-26(18-25)36-6)27(30(35)32-31(3,4)5)19-24-13-8-7-9-14-24/h7-18,27H,19-21H2,1-6H3,(H,32,35)
InChIKeyBEAKOCFDXKMSLX-UHFFFAOYSA-N
XLogP5.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198104
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133198120
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133198206
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132613397
N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198117
(2R)-2-[benzyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665209
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146995
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132614069
(2R)-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549575
N-ethyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132616203
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147664
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133198204) is N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)COc2cccc(C)c2C)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is BEAKOCFDXKMSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-22-12-10-17-28(23(22)2)37-21-29(34)33(20-25-15-11-16-26(18-25)36-6)27(30(35)32-31(3,4)5)19-24-13-8-7-9-14-24/h7-18,27H,19-21H2,1-6H3,(H,32,35).
What are the key properties of N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 502.66 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133198204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).