N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide

C16H19Br2NO2 — CID 25215572

IUPACN-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide
SMILESC=CCCNC(=O)C(C=C)Cc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C16H19Br2NO2/c1-4-6-7-19-16(20)12(5-2)8-11-9-13(17)15(21-3)14(18)10-11/h4-5,9-10,12H,1-2,6-8H2,3H3,(H,19,20)
InChIKeyCFLCYIRVZKWGDI-UHFFFAOYSA-N
MW417.14 g/mol
LogP4.26
Rot. Bonds8

About N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide

N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide (PubChem CID 25215572) has the molecular formula C16H19Br2NO2 and a molecular weight of 417.14 g/mol. Its IUPAC name is N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide.

Molecular Properties

Compound NameN-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide
PubChem CID25215572
Molecular FormulaC16H19Br2NO2
Molecular Weight417.14 g/mol
Exact Mass414.98
IUPAC NameN-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide
SMILESC=CCCNC(=O)C(C=C)Cc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C16H19Br2NO2/c1-4-6-7-19-16(20)12(5-2)8-11-9-13(17)15(21-3)14(18)10-11/h4-5,9-10,12H,1-2,6-8H2,3H3,(H,19,20)
InChIKeyCFLCYIRVZKWGDI-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.14
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide 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

methyl 3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropanoate
CID 69245767
2-(3,5-dibromo-4-methoxyphenyl)acetyl chloride
CID 18184515
2-amino-3-(3-bromo-4-methoxy-5-methylphenyl)propanoic acid
CID 117464888
2-bromo-N-but-3-enylpropanamide
CID 107905743
1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one
CID 144573982
N-but-3-enyl-2-methylpropanamide
CID 3434507
1-(3-bromo-4-methoxy-5-propan-2-ylphenyl)propan-2-ol
CID 117463259
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
CID 154641512
(2R)-2-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119312695
1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
CID 47375927
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107738922

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide?
The IUPAC name of N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide (CID 25215572) is N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide.
What is the SMILES notation for N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide?
The canonical SMILES for N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide is C=CCCNC(=O)C(C=C)Cc1cc(Br)c(OC)c(Br)c1.
What is the InChIKey of N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide?
The InChIKey is CFLCYIRVZKWGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NO2/c1-4-6-7-19-16(20)12(5-2)8-11-9-13(17)15(21-3)14(18)10-11/h4-5,9-10,12H,1-2,6-8H2,3H3,(H,19,20).
What are the key properties of N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide?
N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide has a molecular weight of 417.14 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2-[(3,5-dibromo-4-methoxyphenyl)methyl]but-3-enamide is sourced from PubChem (CID 25215572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).