2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid

C14H17BrN2O3 — CID 107576347

IUPAC2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H17BrN2O3/c1-4-5-17(8-12(18)19)14(20)16-11-6-9(2)13(15)10(3)7-11/h4,6-7H,1,5,8H2,2-3H3,(H,16,20)(H,18,19)
InChIKeyNYIKHFIWDVTNGF-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.17
Rot. Bonds5

About 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid

2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 107576347) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
PubChem CID107576347
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H17BrN2O3/c1-4-5-17(8-12(18)19)14(20)16-11-6-9(2)13(15)10(3)7-11/h4,6-7H,1,5,8H2,2-3H3,(H,16,20)(H,18,19)
InChIKeyNYIKHFIWDVTNGF-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107614616
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 107576309
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107792084
2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 114840318
2-[(3-fluoro-4-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276907
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 82819343
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218
2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 63645091
2-[(2,4-difluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264322

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid (CID 107576347) is 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Nc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is NYIKHFIWDVTNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-4-5-17(8-12(18)19)14(20)16-11-6-9(2)13(15)10(3)7-11/h4,6-7H,1,5,8H2,2-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 341.21 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 107576347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).