(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C26H33BrN2O3 — CID 100533637

IUPAC(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C26H33BrN2O3/c1-3-24(26(31)28-22-11-5-4-6-12-22)29(17-20-10-8-7-9-19(20)2)25(30)18-32-23-15-13-21(27)14-16-23/h7-10,13-16,22,24H,3-6,11-12,17-18H2,1-2H3,(H,28,31)/t24-/m1/s1
InChIKeyZAARUBMUWADKKN-XMMPIXPASA-N
MW501.47 g/mol
LogP5.39
Rot. Bonds9

About (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100533637) has the molecular formula C26H33BrN2O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100533637
Molecular FormulaC26H33BrN2O3
Molecular Weight501.47 g/mol
Exact Mass500.17
IUPAC Name(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C26H33BrN2O3/c1-3-24(26(31)28-22-11-5-4-6-12-22)29(17-20-10-8-7-9-19(20)2)25(30)18-32-23-15-13-21(27)14-16-23/h7-10,13-16,22,24H,3-6,11-12,17-18H2,1-2H3,(H,28,31)/t24-/m1/s1
InChIKeyZAARUBMUWADKKN-XMMPIXPASA-N
XLogP5.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132619549
N-cyclohexyl-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132611333
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100533359
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614683
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547174
N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132613118
2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625658
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125056049
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100533728
N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132615742
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100533637) is (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ZAARUBMUWADKKN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33BrN2O3/c1-3-24(26(31)28-22-11-5-4-6-12-22)29(17-20-10-8-7-9-19(20)2)25(30)18-32-23-15-13-21(27)14-16-23/h7-10,13-16,22,24H,3-6,11-12,17-18H2,1-2H3,(H,28,31)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 501.47 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100533637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).