(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide

C27H34Cl2N2O3 — CID 100586923

IUPAC(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide
SMILESCCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H34Cl2N2O3/c1-3-19-13-15-21(16-14-19)34-18-26(32)31(17-22-23(28)11-8-12-24(22)29)25(4-2)27(33)30-20-9-6-5-7-10-20/h8,11-16,20,25H,3-7,9-10,17-18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyCWIMPSBESLIWGB-VWLOTQADSA-N
MW505.49 g/mol
LogP6.19
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide (PubChem CID 100586923) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide
PubChem CID100586923
Molecular FormulaC27H34Cl2N2O3
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide
SMILESCCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H34Cl2N2O3/c1-3-19-13-15-21(16-14-19)34-18-26(32)31(17-22-23(28)11-8-12-24(22)29)25(4-2)27(33)30-20-9-6-5-7-10-20/h8,11-16,20,25H,3-7,9-10,17-18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyCWIMPSBESLIWGB-VWLOTQADSA-N
XLogP6.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide with MolForge

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619042
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100582282
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]butanamide
CID 132618215
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630338
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 100582301
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100656844
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclohexylbutanamide
CID 132612093
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 132636157
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100586413
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212525
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594227

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide (CID 100586923) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide is CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide?
The InChIKey is CWIMPSBESLIWGB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34Cl2N2O3/c1-3-19-13-15-21(16-14-19)34-18-26(32)31(17-22-23(28)11-8-12-24(22)29)25(4-2)27(33)30-20-9-6-5-7-10-20/h8,11-16,20,25H,3-7,9-10,17-18H2,1-2H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide has a molecular weight of 505.49 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 100586923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).