2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide

C13H18BrN3O3 — CID 63044671

IUPAC2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide
SMILESCCCNCc1ccc(OCC(=O)NC(N)=O)c(Br)c1
InChIInChI=1S/C13H18BrN3O3/c1-2-5-16-7-9-3-4-11(10(14)6-9)20-8-12(18)17-13(15)19/h3-4,6,16H,2,5,7-8H2,1H3,(H3,15,17,18,19)
InChIKeyHMOKCTJBNWZFMI-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.52
Rot. Bonds7

About 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide

2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide (PubChem CID 63044671) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide
PubChem CID63044671
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide
SMILESCCCNCc1ccc(OCC(=O)NC(N)=O)c(Br)c1
InChIInChI=1S/C13H18BrN3O3/c1-2-5-16-7-9-3-4-11(10(14)6-9)20-8-12(18)17-13(15)19/h3-4,6,16H,2,5,7-8H2,1H3,(H3,15,17,18,19)
InChIKeyHMOKCTJBNWZFMI-UHFFFAOYSA-N
XLogP1.52
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide 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

N-carbamoyl-2-[2-methoxy-4-(propylaminomethyl)phenoxy]acetamide
CID 43278640
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-carbamoylacetamide
CID 55147530
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylacetamide
CID 63045872
propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate
CID 63046203
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide
CID 63063547
N-carbamoyl-2-[2-ethoxy-4-(ethylaminomethyl)phenoxy]acetamide
CID 43278167
N-carbamoyl-2-[4-(ethylaminomethyl)-2-fluorophenoxy]acetamide
CID 107687126
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
N-carbamoyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742179
2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 965908
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide?
The IUPAC name of 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide (CID 63044671) is 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide.
What is the SMILES notation for 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide?
The canonical SMILES for 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide is CCCNCc1ccc(OCC(=O)NC(N)=O)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide?
The InChIKey is HMOKCTJBNWZFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-2-5-16-7-9-3-4-11(10(14)6-9)20-8-12(18)17-13(15)19/h3-4,6,16H,2,5,7-8H2,1H3,(H3,15,17,18,19).
What are the key properties of 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide?
2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide has a molecular weight of 344.21 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide is sourced from PubChem (CID 63044671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).