2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

C30H36N2O3 — CID 133152644

IUPAC2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1
InChIInChI=1S/C30H36N2O3/c1-3-5-20-31-30(34)28(21-25-12-8-6-9-13-25)32(22-26-14-10-7-11-15-26)29(33)23-35-27-18-16-24(4-2)17-19-27/h6-19,28H,3-5,20-23H2,1-2H3,(H,31,34)
InChIKeyUUSUDEIJSOJRMI-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.18
Rot. Bonds13

About 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133152644) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID133152644
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1
InChIInChI=1S/C30H36N2O3/c1-3-5-20-31-30(34)28(21-25-12-8-6-9-13-25)32(22-26-14-10-7-11-15-26)29(33)23-35-27-18-16-24(4-2)17-19-27/h6-19,28H,3-5,20-23H2,1-2H3,(H,31,34)
InChIKeyUUSUDEIJSOJRMI-UHFFFAOYSA-N
XLogP5.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100660186
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678338
(2R)-2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100579080
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100598495
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204384
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100704187
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133258700
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-N-pentyl-3-phenylpropanamide
CID 133236729
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153407
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679995
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639441
2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152620

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 133152644) is 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is UUSUDEIJSOJRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-3-5-20-31-30(34)28(21-25-12-8-6-9-13-25)32(22-26-14-10-7-11-15-26)29(33)23-35-27-18-16-24(4-2)17-19-27/h6-19,28H,3-5,20-23H2,1-2H3,(H,31,34).
What are the key properties of 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 472.63 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133152644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).