2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide

C28H38N2O3 — CID 132612854

IUPAC2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C28H38N2O3/c1-5-25(28(32)29-24-14-10-7-11-15-24)30(18-23-12-8-6-9-13-23)27(31)19-33-26-17-20(2)16-21(3)22(26)4/h6,8-9,12-13,16-17,24-25H,5,7,10-11,14-15,18-19H2,1-4H3,(H,29,32)
InChIKeyDGXJSAGNOUKVBM-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.25
Rot. Bonds9

About 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide

2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 132612854) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID132612854
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C28H38N2O3/c1-5-25(28(32)29-24-14-10-7-11-15-24)30(18-23-12-8-6-9-13-23)27(31)19-33-26-17-20(2)16-21(3)22(26)4/h6,8-9,12-13,16-17,24-25H,5,7,10-11,14-15,18-19H2,1-4H3,(H,29,32)
InChIKeyDGXJSAGNOUKVBM-UHFFFAOYSA-N
XLogP5.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132614709
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 100592705
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132616847
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132947939
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132621982
(2S)-2-[benzyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100522106
2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132709845
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100654764
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100610389
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548875
(2R)-N-cyclohexyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100542461
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132986132

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide (CID 132612854) is 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C.
What is the InChIKey of 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is DGXJSAGNOUKVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-5-25(28(32)29-24-14-10-7-11-15-24)30(18-23-12-8-6-9-13-23)27(31)19-33-26-17-20(2)16-21(3)22(26)4/h6,8-9,12-13,16-17,24-25H,5,7,10-11,14-15,18-19H2,1-4H3,(H,29,32).
What are the key properties of 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 450.62 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132612854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).