[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate

C21H28BrNO4 — CID 3277471

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate
SMILESCC1CCC(C(=O)NC(C(=O)OCC(=O)c2ccc(Br)cc2)C(C)C)CC1
InChIInChI=1S/C21H28BrNO4/c1-13(2)19(23-20(25)16-6-4-14(3)5-7-16)21(26)27-12-18(24)15-8-10-17(22)11-9-15/h8-11,13-14,16,19H,4-7,12H2,1-3H3,(H,23,25)
InChIKeyPKHIEEYUXNXRHP-UHFFFAOYSA-N
MW438.36 g/mol
LogP4.14
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate

[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate (PubChem CID 3277471) has the molecular formula C21H28BrNO4 and a molecular weight of 438.36 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate
PubChem CID3277471
Molecular FormulaC21H28BrNO4
Molecular Weight438.36 g/mol
Exact Mass437.12
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate
SMILESCC1CCC(C(=O)NC(C(=O)OCC(=O)c2ccc(Br)cc2)C(C)C)CC1
InChIInChI=1S/C21H28BrNO4/c1-13(2)19(23-20(25)16-6-4-14(3)5-7-16)21(26)27-12-18(24)15-8-10-17(22)11-9-15/h8-11,13-14,16,19H,4-7,12H2,1-3H3,(H,23,25)
InChIKeyPKHIEEYUXNXRHP-UHFFFAOYSA-N
XLogP4.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate (CID 3277471) is [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate is CC1CCC(C(=O)NC(C(=O)OCC(=O)c2ccc(Br)cc2)C(C)C)CC1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate?
The InChIKey is PKHIEEYUXNXRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO4/c1-13(2)19(23-20(25)16-6-4-14(3)5-7-16)21(26)27-12-18(24)15-8-10-17(22)11-9-15/h8-11,13-14,16,19H,4-7,12H2,1-3H3,(H,23,25).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate has a molecular weight of 438.36 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoate is sourced from PubChem (CID 3277471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).