2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid

C12H15BrN2O4 — CID 79463852

IUPAC2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
SMILESCc1ccc(NC(=O)NCCOCC(=O)O)cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-8-2-3-9(6-10(8)13)15-12(18)14-4-5-19-7-11(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyRLXAXVFTXIXJIB-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.98
Rot. Bonds6

About 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid

2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid (PubChem CID 79463852) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
PubChem CID79463852
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
SMILESCc1ccc(NC(=O)NCCOCC(=O)O)cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-8-2-3-9(6-10(8)13)15-12(18)14-4-5-19-7-11(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyRLXAXVFTXIXJIB-UHFFFAOYSA-N
XLogP1.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid
CID 114262271
1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571
1-(3-bromo-4-methylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973207
2-[2-[(4-iodophenyl)carbamoylamino]ethoxy]acetic acid
CID 79463530
1-(3-bromo-4-methylphenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973708
2-[2-[(2,6-dibromophenyl)carbamoylamino]ethoxy]acetic acid
CID 107601678
2-[2-[(4-propan-2-yloxyphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463310
2-[2-[(4-carbamoylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463712
2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
CID 79463447
1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976901
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47135210

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid (CID 79463852) is 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid is Cc1ccc(NC(=O)NCCOCC(=O)O)cc1Br.
What is the InChIKey of 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid?
The InChIKey is RLXAXVFTXIXJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-8-2-3-9(6-10(8)13)15-12(18)14-4-5-19-7-11(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid?
2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid has a molecular weight of 331.17 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid is sourced from PubChem (CID 79463852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).