2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide

C13H14Br3NO2 — CID 10527770

IUPAC2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)C(Br)(Br)Br
InChIInChI=1S/C13H14Br3NO2/c1-3-8-17(12(18)13(14,15)16)9-10-4-6-11(19-2)7-5-10/h3-7H,1,8-9H2,2H3
InChIKeyOCFRZQVXOUEBHS-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.05
Rot. Bonds5

About 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide

2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide (PubChem CID 10527770) has the molecular formula C13H14Br3NO2 and a molecular weight of 455.97 g/mol. Its IUPAC name is 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
PubChem CID10527770
Molecular FormulaC13H14Br3NO2
Molecular Weight455.97 g/mol
Exact Mass452.86
IUPAC Name2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)C(Br)(Br)Br
InChIInChI=1S/C13H14Br3NO2/c1-3-8-17(12(18)13(14,15)16)9-10-4-6-11(19-2)7-5-10/h3-7H,1,8-9H2,2H3
InChIKeyOCFRZQVXOUEBHS-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide 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

4-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide
CID 119299364
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide;hydrochloride
CID 119741696
3-(2,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylprop-2-enamide
CID 55918463
5-bromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 55918848
3-[(4-methoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108868165
methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate
CID 69494857
N-ethyl-4-methoxy-N-prop-2-enylbenzamide
CID 84558976
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
3-amino-N-[(4-methoxyphenyl)methyl]-2-methyl-3-phenyl-N-prop-2-enylpropanamide;hydrochloride
CID 119741680
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]prop-2-enoate
CID 101441426
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119741679
N-[(4-methoxyphenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide;hydrochloride
CID 119299361

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The IUPAC name of 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide (CID 10527770) is 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide is C=CCN(Cc1ccc(OC)cc1)C(=O)C(Br)(Br)Br.
What is the InChIKey of 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The InChIKey is OCFRZQVXOUEBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br3NO2/c1-3-8-17(12(18)13(14,15)16)9-10-4-6-11(19-2)7-5-10/h3-7H,1,8-9H2,2H3.
What are the key properties of 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide has a molecular weight of 455.97 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 10527770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).