4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid

C14H17BrN2O3 — CID 82797963

IUPAC4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid
SMILESNC(=O)c1ccc(NC2CCC(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O3/c15-11-7-9(13(16)18)3-6-12(11)17-10-4-1-8(2-5-10)14(19)20/h3,6-8,10,17H,1-2,4-5H2,(H2,16,18)(H,19,20)
InChIKeyVPRNRNMCNAYNED-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.60
Rot. Bonds4

About 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid

4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid (PubChem CID 82797963) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid
PubChem CID82797963
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid
SMILESNC(=O)c1ccc(NC2CCC(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O3/c15-11-7-9(13(16)18)3-6-12(11)17-10-4-1-8(2-5-10)14(19)20/h3,6-8,10,17H,1-2,4-5H2,(H2,16,18)(H,19,20)
InChIKeyVPRNRNMCNAYNED-UHFFFAOYSA-N
XLogP2.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-(cyclopropylamino)benzamide
CID 63355783
4-(2-carbamoyl-5-chloroanilino)cyclohexane-1-carboxylic acid
CID 63082756
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide
CID 82809261
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid
CID 82800456
4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114880061
cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106322664
cis-(1R,3S)-3-(2-carbamoyl-4-fluoroanilino)cyclopentane-1-carboxylic acid
CID 106322091
4-[4-sulfamoyl-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 122060090
2-(2-bromo-4-carbamothioylanilino)-N-cyclopropylacetamide
CID 82804920
3-bromo-4-(oxan-3-ylamino)benzoic acid
CID 82801534

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid (CID 82797963) is 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid is NC(=O)c1ccc(NC2CCC(C(=O)O)CC2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid?
The InChIKey is VPRNRNMCNAYNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-11-7-9(13(16)18)3-6-12(11)17-10-4-1-8(2-5-10)14(19)20/h3,6-8,10,17H,1-2,4-5H2,(H2,16,18)(H,19,20).
What are the key properties of 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid?
4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82797963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).