(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide

C26H33ClN2O3 — CID 100555429

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1
InChIInChI=1S/C26H33ClN2O3/c1-3-24(26(31)28-21-12-5-4-6-13-21)29(17-20-11-7-8-15-23(20)27)25(30)18-32-22-14-9-10-19(2)16-22/h7-11,14-16,21,24H,3-6,12-13,17-18H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyZHBIUBOVVCFCIZ-DEOSSOPVSA-N
MW457.01 g/mol
LogP5.28
Rot. Bonds9

About (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100555429) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100555429
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1
InChIInChI=1S/C26H33ClN2O3/c1-3-24(26(31)28-21-12-5-4-6-13-21)29(17-20-11-7-8-15-23(20)27)25(30)18-32-22-14-9-10-19(2)16-22/h7-11,14-16,21,24H,3-6,12-13,17-18H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyZHBIUBOVVCFCIZ-DEOSSOPVSA-N
XLogP5.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553899
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553887
2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132620889
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100575567
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100554104
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100569380
(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-chlorophenyl)methyl-propanoylamino]-N-cyclohexylbutanamide
CID 132761965
2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132613698
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251217
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132612049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide (CID 100555429) is (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ZHBIUBOVVCFCIZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-3-24(26(31)28-21-12-5-4-6-13-21)29(17-20-11-7-8-15-23(20)27)25(30)18-32-22-14-9-10-19(2)16-22/h7-11,14-16,21,24H,3-6,12-13,17-18H2,1-2H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 457.01 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100555429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).