(E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide

C21H23Br3N2O3 — CID 24899922

IUPAC(E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2cc(Br)c(OCCCN)c(Br)c2)cc1Br
InChIInChI=1S/C21H23Br3N2O3/c1-28-19-5-3-14(11-16(19)22)4-6-20(27)26-9-7-15-12-17(23)21(18(24)13-15)29-10-2-8-25/h3-6,11-13H,2,7-10,25H2,1H3,(H,26,27)/b6-4+
InChIKeyMZLANVULBFGHHK-GQCTYLIASA-N
MW591.14 g/mol
LogP5.08
Rot. Bonds10

About (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide

(E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide (PubChem CID 24899922) has the molecular formula C21H23Br3N2O3 and a molecular weight of 591.14 g/mol. Its IUPAC name is (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide
PubChem CID24899922
Molecular FormulaC21H23Br3N2O3
Molecular Weight591.14 g/mol
Exact Mass587.93
IUPAC Name(E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2cc(Br)c(OCCCN)c(Br)c2)cc1Br
InChIInChI=1S/C21H23Br3N2O3/c1-28-19-5-3-14(11-16(19)22)4-6-20(27)26-9-7-15-12-17(23)21(18(24)13-15)29-10-2-8-25/h3-6,11-13H,2,7-10,25H2,1H3,(H,26,27)/b6-4+
InChIKeyMZLANVULBFGHHK-GQCTYLIASA-N
XLogP5.08
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.14
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide (CID 24899922) is (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCc2cc(Br)c(OCCCN)c(Br)c2)cc1Br.
What is the InChIKey of (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide?
The InChIKey is MZLANVULBFGHHK-GQCTYLIASA-N. The full InChI is InChI=1S/C21H23Br3N2O3/c1-28-19-5-3-14(11-16(19)22)4-6-20(27)26-9-7-15-12-17(23)21(18(24)13-15)29-10-2-8-25/h3-6,11-13H,2,7-10,25H2,1H3,(H,26,27)/b6-4+.
What are the key properties of (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide has a molecular weight of 591.14 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 24899922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).