(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C27H35BrN2O4 — CID 100592409

IUPAC(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C27H35BrN2O4/c1-4-25(27(32)29-21-10-6-5-7-11-21)30(17-20-9-8-12-22(16-20)33-3)26(31)18-34-23-13-14-24(28)19(2)15-23/h8-9,12-16,21,25H,4-7,10-11,17-18H2,1-3H3,(H,29,32)/t25-/m1/s1
InChIKeyXRLFYLQZCPAVCD-RUZDIDTESA-N
MW531.49 g/mol
LogP5.40
Rot. Bonds10

About (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100592409) has the molecular formula C27H35BrN2O4 and a molecular weight of 531.49 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100592409
Molecular FormulaC27H35BrN2O4
Molecular Weight531.49 g/mol
Exact Mass530.18
IUPAC Name(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C27H35BrN2O4/c1-4-25(27(32)29-21-10-6-5-7-11-21)30(17-20-9-8-12-22(16-20)33-3)26(31)18-34-23-13-14-24(28)19(2)15-23/h8-9,12-16,21,25H,4-7,10-11,17-18H2,1-3H3,(H,29,32)/t25-/m1/s1
InChIKeyXRLFYLQZCPAVCD-RUZDIDTESA-N
XLogP5.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613147
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609472
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613364
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619547
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630338
2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175724
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132616847
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 100592705
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592502
N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613131
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249411
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598549

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100592409) is (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is XRLFYLQZCPAVCD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H35BrN2O4/c1-4-25(27(32)29-21-10-6-5-7-11-21)30(17-20-9-8-12-22(16-20)33-3)26(31)18-34-23-13-14-24(28)19(2)15-23/h8-9,12-16,21,25H,4-7,10-11,17-18H2,1-3H3,(H,29,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 531.49 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100592409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).