(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C24H25ClN6O2 — CID 11294236

IUPAC(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(N)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C24H25ClN6O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-26)14-28-20)29-16-7-8-19(27)18(25)10-16/h5-8,10-12,14H,4,9,27H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
InChIKeyTUBFJPIYPFCAOB-AATRIKPKSA-N
MW464.96 g/mol
LogP4.54
Rot. Bonds8

About (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11294236) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11294236
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(N)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C24H25ClN6O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-26)14-28-20)29-16-7-8-19(27)18(25)10-16/h5-8,10-12,14H,4,9,27H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
InChIKeyTUBFJPIYPFCAOB-AATRIKPKSA-N
XLogP4.54
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 85426472
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane
CID 143981785
but-2-enedioic acid;N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 67307521
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;sulfuric acid
CID 155100609
(E)-N-[4-[3-chloro-4-[(5-propan-2-yl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179318
(E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane
CID 177179246
(E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179488
(E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11399331
(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate
CID 175061785
N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 69048220
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide
CID 118927925

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11294236) is (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(N)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is TUBFJPIYPFCAOB-AATRIKPKSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-26)14-28-20)29-16-7-8-19(27)18(25)10-16/h5-8,10-12,14H,4,9,27H2,1-3H3,(H,28,29)(H,30,32)/b6-5+.
What are the key properties of (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 464.96 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11294236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).