(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C27H38N2O3 — CID 100563415

IUPAC(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C27H38N2O3/c1-7-17-28-26(31)23(8-2)29(18-21-15-13-20(3)14-16-21)25(30)19-32-24-12-10-9-11-22(24)27(4,5)6/h9-16,23H,7-8,17-19H2,1-6H3,(H,28,31)/t23-/m1/s1
InChIKeyVMBSTVNOBBLGPK-HSZRJFAPSA-N
MW438.61 g/mol
LogP5.00
Rot. Bonds10

About (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100563415) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100563415
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C27H38N2O3/c1-7-17-28-26(31)23(8-2)29(18-21-15-13-20(3)14-16-21)25(30)19-32-24-12-10-9-11-22(24)27(4,5)6/h9-16,23H,7-8,17-19H2,1-6H3,(H,28,31)/t23-/m1/s1
InChIKeyVMBSTVNOBBLGPK-HSZRJFAPSA-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

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Related Compounds

(2R)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100542885
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548825
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596027
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132665249
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561797
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132713693
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619944
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132672584
2-[[2-(2-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132662204
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132673326
2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132614690
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100528386

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100563415) is (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is VMBSTVNOBBLGPK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-7-17-28-26(31)23(8-2)29(18-21-15-13-20(3)14-16-21)25(30)19-32-24-12-10-9-11-22(24)27(4,5)6/h9-16,23H,7-8,17-19H2,1-6H3,(H,28,31)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide 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 (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100563415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).