(E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C22H20BrN5O — CID 10253204

IUPAC(E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H20BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-20-19(12-18)22(15(13-24)14-25-20)27-17-6-3-5-16(23)11-17/h3-9,11-12,14H,10H2,1-2H3,(H,25,27)(H,26,29)/b7-4+
InChIKeyABDIOQXDBJMGHB-QPJJXVBHSA-N
MW450.34 g/mol
LogP4.67
Rot. Bonds6

About (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 10253204) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID10253204
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC Name(E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H20BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-20-19(12-18)22(15(13-24)14-25-20)27-17-6-3-5-16(23)11-17/h3-9,11-12,14H,10H2,1-2H3,(H,25,27)(H,26,29)/b7-4+
InChIKeyABDIOQXDBJMGHB-QPJJXVBHSA-N
XLogP4.67
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 10253204) is (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is ABDIOQXDBJMGHB-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H20BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-20-19(12-18)22(15(13-24)14-25-20)27-17-6-3-5-16(23)11-17/h3-9,11-12,14H,10H2,1-2H3,(H,25,27)(H,26,29)/b7-4+.
What are the key properties of (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 450.34 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 10253204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).