2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C28H37ClN2O3 — CID 132617422

IUPAC2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C28H37ClN2O3/c1-20(27(33)30-23-10-6-5-7-11-23)31(18-21-14-16-22(29)17-15-21)26(32)19-34-25-13-9-8-12-24(25)28(2,3)4/h8-9,12-17,20,23H,5-7,10-11,18-19H2,1-4H3,(H,30,33)
InChIKeyDEXZFHYIPPISFA-UHFFFAOYSA-N
MW485.07 g/mol
LogP5.88
Rot. Bonds8

About 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132617422) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132617422
Molecular FormulaC28H37ClN2O3
Molecular Weight485.07 g/mol
Exact Mass484.25
IUPAC Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C28H37ClN2O3/c1-20(27(33)30-23-10-6-5-7-11-23)31(18-21-14-16-22(29)17-15-21)26(32)19-34-25-13-9-8-12-24(25)28(2,3)4/h8-9,12-17,20,23H,5-7,10-11,18-19H2,1-4H3,(H,30,33)
InChIKeyDEXZFHYIPPISFA-UHFFFAOYSA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553728
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132621966
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100516332
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132614489
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619997
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-cyclohexyl-3-phenylpropanamide
CID 100575908
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100528386
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548825
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132617422) is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is DEXZFHYIPPISFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-20(27(33)30-23-10-6-5-7-11-23)31(18-21-14-16-22(29)17-15-21)26(32)19-34-25-13-9-8-12-24(25)28(2,3)4/h8-9,12-17,20,23H,5-7,10-11,18-19H2,1-4H3,(H,30,33).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 485.07 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132617422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).