4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C17H23BrN2O3 — CID 122088195

IUPAC4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)c1cc(Br)ccc1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O3/c1-10(2)14-9-12(18)5-8-15(14)20-17(23)19-13-6-3-11(4-7-13)16(21)22/h5,8-11,13H,3-4,6-7H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyDLUCLCJWQCXAFI-UHFFFAOYSA-N
MW383.29 g/mol
LogP4.34
Rot. Bonds4

About 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122088195) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122088195
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)c1cc(Br)ccc1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O3/c1-10(2)14-9-12(18)5-8-15(14)20-17(23)19-13-6-3-11(4-7-13)16(21)22/h5,8-11,13H,3-4,6-7H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyDLUCLCJWQCXAFI-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-2-ethylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81289601
4-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088510
3-[(2-bromo-4-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031810
1-cyclobutyl-3-(2,4-dibromophenyl)urea
CID 115617878
4-[(2-ethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076839
4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001618
4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122091259
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66030426
3-[(2-bromo-4-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81281055
4-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122091517
5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548823

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122088195) is 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is CC(C)c1cc(Br)ccc1NC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DLUCLCJWQCXAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-10(2)14-9-12(18)5-8-15(14)20-17(23)19-13-6-3-11(4-7-13)16(21)22/h5,8-11,13H,3-4,6-7H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 383.29 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122088195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).