1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid

C13H15BrN2O3 — CID 114890256

IUPAC1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESNC(=O)c1cc(Br)ccc1NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-8-2-3-10(9(6-8)11(15)17)16-7-13(12(18)19)4-1-5-13/h2-3,6,16H,1,4-5,7H2,(H2,15,17)(H,18,19)
InChIKeyRCLFUKPTCYTKOF-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.21
Rot. Bonds5

About 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid

1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 114890256) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid
PubChem CID114890256
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESNC(=O)c1cc(Br)ccc1NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-8-2-3-10(9(6-8)11(15)17)16-7-13(12(18)19)4-1-5-13/h2-3,6,16H,1,4-5,7H2,(H2,15,17)(H,18,19)
InChIKeyRCLFUKPTCYTKOF-UHFFFAOYSA-N
XLogP2.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890255
1-[(2-carbamoyl-5-chloroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311118
1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
CID 114890254
1-[(2-carbamoyl-5-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433325
4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid
CID 115438727
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid
CID 114901144
1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
2-(3-aminopropylamino)-5-bromobenzamide
CID 114893923
1-[(4-carbamoyl-3-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433360
1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246413
7-(4-bromo-2-carbamoylanilino)heptanoic acid
CID 114889974

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid (CID 114890256) is 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid is NC(=O)c1cc(Br)ccc1NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is RCLFUKPTCYTKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-8-2-3-10(9(6-8)11(15)17)16-7-13(12(18)19)4-1-5-13/h2-3,6,16H,1,4-5,7H2,(H2,15,17)(H,18,19).
What are the key properties of 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid?
1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114890256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).