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

C17H23BrN2O3 — CID 122006512

IUPAC4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(Cc1ccccc1Br)NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O3/c1-11(10-13-4-2-3-5-15(13)18)19-17(23)20-14-8-6-12(7-9-14)16(21)22/h2-5,11-12,14H,6-10H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyZNIMSTVLMGACSE-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.32
Rot. Bonds5

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

4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122006512) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122006512
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(Cc1ccccc1Br)NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O3/c1-11(10-13-4-2-3-5-15(13)18)19-17(23)20-14-8-6-12(7-9-14)16(21)22/h2-5,11-12,14H,6-10H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyZNIMSTVLMGACSE-UHFFFAOYSA-N
XLogP3.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024060
N-[1-(2-bromophenyl)propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 119814306
N-[2-[[(2R)-1-(2-bromophenyl)propan-2-yl]carbamoylamino]ethyl]acetamide
CID 97087836
4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122023622
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid
CID 122006510
4-[(4-hydroxy-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122003330
4-[1-(2-bromophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054573
cis-(1R,3S)-3-[(2-bromophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173616
4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024254
N-[1-(2-bromophenyl)propan-2-yl]piperidine-2-carboxamide;hydrochloride
CID 119341127
4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465769

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122006512) is 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid is CC(Cc1ccccc1Br)NC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZNIMSTVLMGACSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-11(10-13-4-2-3-5-15(13)18)19-17(23)20-14-8-6-12(7-9-14)16(21)22/h2-5,11-12,14H,6-10H2,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 383.29 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122006512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).