3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide

C27H38N2O3 — CID 122660037

IUPAC3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide
SMILESCC(C)C(C(=O)NCCOCCNC(=O)C(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C27H38N2O3/c1-20(2)23(21-12-8-6-9-13-21)25(30)28-16-18-32-19-17-29-26(31)24(27(3,4)5)22-14-10-7-11-15-22/h6-15,20,23-24H,16-19H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyJDGNTQSCFUDCBT-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.51
Rot. Bonds11

About 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide

3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide (PubChem CID 122660037) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide
PubChem CID122660037
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide
SMILESCC(C)C(C(=O)NCCOCCNC(=O)C(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C27H38N2O3/c1-20(2)23(21-12-8-6-9-13-21)25(30)28-16-18-32-19-17-29-26(31)24(27(3,4)5)22-14-10-7-11-15-22/h6-15,20,23-24H,16-19H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyJDGNTQSCFUDCBT-UHFFFAOYSA-N
XLogP4.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-N-[2-[2-[[(2S)-3-methyl-2-phenylbutanoyl]amino]ethoxy]ethyl]-2-phenylbutanamide
CID 122660054
(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide
CID 122660055
N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide
CID 149222742
3-methyl-N-(2-phenoxyethyl)-2-phenylpentanamide
CID 112794606
(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid
CID 119942798
(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one
CID 161483364
N-(2-hydroxy-3-phenylpropyl)-3-methyl-2-phenylbutanamide
CID 111477366
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methyl-2-phenylbutanamide
CID 120948957
N-[2-(2-methoxyethylamino)ethyl]-3-methyl-2-phenylpentanamide
CID 82990815
2-hydroxy-2-phenyl-N-(2-phenylmethoxyethyl)acetamide
CID 111578044

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide?
The IUPAC name of 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide (CID 122660037) is 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide is CC(C)C(C(=O)NCCOCCNC(=O)C(c1ccccc1)C(C)(C)C)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide?
The InChIKey is JDGNTQSCFUDCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-20(2)23(21-12-8-6-9-13-21)25(30)28-16-18-32-19-17-29-26(31)24(27(3,4)5)22-14-10-7-11-15-22/h6-15,20,23-24H,16-19H2,1-5H3,(H,28,30)(H,29,31).
What are the key properties of 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide?
3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide has a molecular weight of 438.61 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide is sourced from PubChem (CID 122660037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).