N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C27H38N2O3 — CID 132713693

IUPACN-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C27H38N2O3/c1-7-8-17-28-26(31)21(3)29(18-22-15-13-20(2)14-16-22)25(30)19-32-24-12-10-9-11-23(24)27(4,5)6/h9-16,21H,7-8,17-19H2,1-6H3,(H,28,31)
InChIKeyOXGJWSLSLAANLI-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.00
Rot. Bonds10

About N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 132713693) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID132713693
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC NameN-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C27H38N2O3/c1-7-8-17-28-26(31)21(3)29(18-22-15-13-20(2)14-16-22)25(30)19-32-24-12-10-9-11-23(24)27(4,5)6/h9-16,21H,7-8,17-19H2,1-6H3,(H,28,31)
InChIKeyOXGJWSLSLAANLI-UHFFFAOYSA-N
XLogP5.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.00
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

(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide
CID 100578702
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132673326
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563415
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132718138
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132667931
N-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132707929
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132714720
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-butylpropanamide
CID 132703567
2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132614233
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153392
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548825
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132658928

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 132713693) is N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is OXGJWSLSLAANLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-7-8-17-28-26(31)21(3)29(18-22-15-13-20(2)14-16-22)25(30)19-32-24-12-10-9-11-23(24)27(4,5)6/h9-16,21H,7-8,17-19H2,1-6H3,(H,28,31).
What are the key properties of N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 438.61 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132713693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).