4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid

C17H23BrN2O3 — CID 122023622

IUPAC4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(NC(=O)NC1CCC(C(=O)O)CC1)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O3/c1-17(2,13-5-3-4-6-14(13)18)20-16(23)19-12-9-7-11(8-10-12)15(21)22/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyXUSUXCICNJZAGU-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.63
Rot. Bonds4

About 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122023622) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122023622
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(NC(=O)NC1CCC(C(=O)O)CC1)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O3/c1-17(2,13-5-3-4-6-14(13)18)20-16(23)19-12-9-7-11(8-10-12)15(21)22/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyXUSUXCICNJZAGU-UHFFFAOYSA-N
XLogP3.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 25184207
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CID 122024393
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006512
4-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
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1-cycloheptyl-3-(2-phenylpropan-2-yl)urea
CID 110469316
cis-(1R,3S)-3-[(2-bromophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173616
4-[1-(2-bromophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054573
4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024060
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
4-[(4-tert-butylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 119229777
4-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808371
4-[[3-(2-chlorophenyl)cyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122015655

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122023622) is 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid is CC(C)(NC(=O)NC1CCC(C(=O)O)CC1)c1ccccc1Br.
What is the InChIKey of 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XUSUXCICNJZAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-17(2,13-5-3-4-6-14(13)18)20-16(23)19-12-9-7-11(8-10-12)15(21)22/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 383.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).