(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C24H27Cl3N2O3 — CID 100505210

IUPAC(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C24H27Cl3N2O3/c1-16(24(31)28-17-8-3-2-4-9-17)29(14-18-19(25)11-7-12-20(18)26)23(30)15-32-22-13-6-5-10-21(22)27/h5-7,10-13,16-17H,2-4,8-9,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyUUYVHZRMCHLSOE-INIZCTEOSA-N
MW497.85 g/mol
LogP5.89
Rot. Bonds8

About (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100505210) has the molecular formula C24H27Cl3N2O3 and a molecular weight of 497.85 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100505210
Molecular FormulaC24H27Cl3N2O3
Molecular Weight497.85 g/mol
Exact Mass496.11
IUPAC Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C24H27Cl3N2O3/c1-16(24(31)28-17-8-3-2-4-9-17)29(14-18-19(25)11-7-12-20(18)26)23(30)15-32-22-13-6-5-10-21(22)27/h5-7,10-13,16-17H,2-4,8-9,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyUUYVHZRMCHLSOE-INIZCTEOSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.85
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100501573
(2R)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100501532
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505437
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132614489
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100563702
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629089
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505287
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 132614522
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132612233
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 132613728
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 100582301
2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 132610650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100505210) is (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is UUYVHZRMCHLSOE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27Cl3N2O3/c1-16(24(31)28-17-8-3-2-4-9-17)29(14-18-19(25)11-7-12-20(18)26)23(30)15-32-22-13-6-5-10-21(22)27/h5-7,10-13,16-17H,2-4,8-9,14-15H2,1H3,(H,28,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 497.85 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100505210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).