3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C16H20BrNO3 — CID 81288944

IUPAC3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H20BrNO3/c1-2-10-9-13(17)6-7-14(10)18-15(19)11-4-3-5-12(8-11)16(20)21/h6-7,9,11-12H,2-5,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPUNPRXAAQOHHSJ-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.84
Rot. Bonds4

About 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 81288944) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID81288944
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H20BrNO3/c1-2-10-9-13(17)6-7-14(10)18-15(19)11-4-3-5-12(8-11)16(20)21/h6-7,9,11-12H,2-5,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPUNPRXAAQOHHSJ-UHFFFAOYSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-ethylphenyl)-2-methylpiperidine-4-carboxamide
CID 106740388
3-[(4-bromo-2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788537
N-(4-bromo-2-ethylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 81004246
3-[(4-bromo-2-ethylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81289601
N-(4-bromo-2-ethylphenyl)oxane-4-carboxamide
CID 81003495
(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945483
3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120549545
3-[(2,5-dibromophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550238
N-(4-bromo-2-ethylphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106703922
3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 103953226
3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788349
3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107577284

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 81288944) is 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is CCc1cc(Br)ccc1NC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PUNPRXAAQOHHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-2-10-9-13(17)6-7-14(10)18-15(19)11-4-3-5-12(8-11)16(20)21/h6-7,9,11-12H,2-5,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81288944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).