N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C32H38Cl2N2O3 — CID 133193844

IUPACN-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C32H38Cl2N2O3/c1-31(2,3)24-14-10-11-15-28(24)39-21-29(37)36(20-23-16-17-25(33)26(34)18-23)27(30(38)35-32(4,5)6)19-22-12-8-7-9-13-22/h7-18,27H,19-21H2,1-6H3,(H,35,38)
InChIKeyHRJUUIXBRVJEAD-UHFFFAOYSA-N
MW569.57 g/mol
LogP7.22
Rot. Bonds9

About N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133193844) has the molecular formula C32H38Cl2N2O3 and a molecular weight of 569.57 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133193844
Molecular FormulaC32H38Cl2N2O3
Molecular Weight569.57 g/mol
Exact Mass568.23
IUPAC NameN-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C32H38Cl2N2O3/c1-31(2,3)24-14-10-11-15-28(24)39-21-29(37)36(20-23-16-17-25(33)26(34)18-23)27(30(38)35-32(4,5)6)19-22-12-8-7-9-13-22/h7-18,27H,19-21H2,1-6H3,(H,35,38)
InChIKeyHRJUUIXBRVJEAD-UHFFFAOYSA-N
XLogP7.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133192747
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596027
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171862
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100534638
(2R)-N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100695089
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132636722
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248157
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133193855
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619944
2-[(3,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150971
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150973
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133193844) is N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is HRJUUIXBRVJEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N2O3/c1-31(2,3)24-14-10-11-15-28(24)39-21-29(37)36(20-23-16-17-25(33)26(34)18-23)27(30(38)35-32(4,5)6)19-22-12-8-7-9-13-22/h7-18,27H,19-21H2,1-6H3,(H,35,38).
What are the key properties of N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 569.57 g/mol, XLogP of 7.22, 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-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).