2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C28H36Cl2N2O3 — CID 132621966

IUPAC2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C28H36Cl2N2O3/c1-19(27(34)31-21-10-6-5-7-11-21)32(17-20-14-15-23(29)24(30)16-20)26(33)18-35-25-13-9-8-12-22(25)28(2,3)4/h8-9,12-16,19,21H,5-7,10-11,17-18H2,1-4H3,(H,31,34)
InChIKeyNGEXIIZWHYXTOX-UHFFFAOYSA-N
MW519.51 g/mol
LogP6.54
Rot. Bonds8

About 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132621966) has the molecular formula C28H36Cl2N2O3 and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132621966
Molecular FormulaC28H36Cl2N2O3
Molecular Weight519.51 g/mol
Exact Mass518.21
IUPAC Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C28H36Cl2N2O3/c1-19(27(34)31-21-10-6-5-7-11-21)32(17-20-14-15-23(29)24(30)16-20)26(33)18-35-25-13-9-8-12-22(25)28(2,3)4/h8-9,12-16,19,21H,5-7,10-11,17-18H2,1-4H3,(H,31,34)
InChIKeyNGEXIIZWHYXTOX-UHFFFAOYSA-N
XLogP6.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 56.54
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]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617422
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
CID 100501082
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100516332
N-butan-2-yl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132945422
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619997
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 100501111
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132620004
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248157
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132614489
N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621611

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132621966) is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is NGEXIIZWHYXTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N2O3/c1-19(27(34)31-21-10-6-5-7-11-21)32(17-20-14-15-23(29)24(30)16-20)26(33)18-35-25-13-9-8-12-22(25)28(2,3)4/h8-9,12-16,19,21H,5-7,10-11,17-18H2,1-4H3,(H,31,34).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 519.51 g/mol, XLogP of 6.54, 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]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132621966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).