2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide

C30H40Br2N2O4 — CID 99649390

IUPAC2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide
SMILESCc1cc(OCC(=O)N[C@@H]2CCCC[C@H]2NC(=O)COc2cc(C)c(Br)cc2C(C)C)c(C(C)C)cc1Br
InChIInChI=1S/C30H40Br2N2O4/c1-17(2)21-13-23(31)19(5)11-27(21)37-15-29(35)33-25-9-7-8-10-26(25)34-30(36)16-38-28-12-20(6)24(32)14-22(28)18(3)4/h11-14,17-18,25-26H,7-10,15-16H2,1-6H3,(H,33,35)(H,34,36)/t25-,26-/m1/s1
InChIKeyAJWNRUYVFSXCCV-CLJLJLNGSA-N
MW652.47 g/mol
LogP7.08
Rot. Bonds10

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide (PubChem CID 99649390) has the molecular formula C30H40Br2N2O4 and a molecular weight of 652.47 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide
PubChem CID99649390
Molecular FormulaC30H40Br2N2O4
Molecular Weight652.47 g/mol
Exact Mass650.14
IUPAC Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide
SMILESCc1cc(OCC(=O)N[C@@H]2CCCC[C@H]2NC(=O)COc2cc(C)c(Br)cc2C(C)C)c(C(C)C)cc1Br
InChIInChI=1S/C30H40Br2N2O4/c1-17(2)21-13-23(31)19(5)11-27(21)37-15-29(35)33-25-9-7-8-10-26(25)34-30(36)16-38-28-12-20(6)24(32)14-22(28)18(3)4/h11-14,17-18,25-26H,7-10,15-16H2,1-6H3,(H,33,35)(H,34,36)/t25-,26-/m1/s1
InChIKeyAJWNRUYVFSXCCV-CLJLJLNGSA-N
XLogP7.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.47
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide with MolForge

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-[(1S,2S)-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 1012712
N-cyclohexyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 94840112
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 7903442
methyl 2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3282813
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(1-phenylethyl)acetamide
CID 2792510
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 19202385
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 19202393
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380158
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[(2R,3R)-2-cyclopropyloxolan-3-yl]acetamide
CID 97067622
2-(2-bromo-4-propan-2-ylphenoxy)-N-cyclopentylacetamide
CID 893611

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide (CID 99649390) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide is Cc1cc(OCC(=O)N[C@@H]2CCCC[C@H]2NC(=O)COc2cc(C)c(Br)cc2C(C)C)c(C(C)C)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide?
The InChIKey is AJWNRUYVFSXCCV-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H40Br2N2O4/c1-17(2)21-13-23(31)19(5)11-27(21)37-15-29(35)33-25-9-7-8-10-26(25)34-30(36)16-38-28-12-20(6)24(32)14-22(28)18(3)4/h11-14,17-18,25-26H,7-10,15-16H2,1-6H3,(H,33,35)(H,34,36)/t25-,26-/m1/s1.
What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide?
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide has a molecular weight of 652.47 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(1R,2R)-2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 99649390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).