(E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C28H36ClN5O5 — CID 118900274

IUPAC(E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOCCOc1ccc(Nc2ncnc3cc(OCCOCC)c(NC(=O)/C=C/CN(C)C)cc23)cc1Cl
InChIInChI=1S/C28H36ClN5O5/c1-5-36-12-14-38-25-10-9-20(16-22(25)29)32-28-21-17-24(33-27(35)8-7-11-34(3)4)26(39-15-13-37-6-2)18-23(21)30-19-31-28/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,33,35)(H,30,31,32)/b8-7+
InChIKeyOPDVUQBQECNIHH-BQYQJAHWSA-N
MW558.08 g/mol
LogP4.91
Rot. Bonds16

About (E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 118900274) has the molecular formula C28H36ClN5O5 and a molecular weight of 558.08 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID118900274
Molecular FormulaC28H36ClN5O5
Molecular Weight558.08 g/mol
Exact Mass557.24
IUPAC Name(E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOCCOc1ccc(Nc2ncnc3cc(OCCOCC)c(NC(=O)/C=C/CN(C)C)cc23)cc1Cl
InChIInChI=1S/C28H36ClN5O5/c1-5-36-12-14-38-25-10-9-20(16-22(25)29)32-28-21-17-24(33-27(35)8-7-11-34(3)4)26(39-15-13-37-6-2)18-23(21)30-19-31-28/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,33,35)(H,30,31,32)/b8-7+
InChIKeyOPDVUQBQECNIHH-BQYQJAHWSA-N
XLogP4.91
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 118900274) is (E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOCCOc1ccc(Nc2ncnc3cc(OCCOCC)c(NC(=O)/C=C/CN(C)C)cc23)cc1Cl.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is OPDVUQBQECNIHH-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H36ClN5O5/c1-5-36-12-14-38-25-10-9-20(16-22(25)29)32-28-21-17-24(33-27(35)8-7-11-34(3)4)26(39-15-13-37-6-2)18-23(21)30-19-31-28/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,33,35)(H,30,31,32)/b8-7+.
What are the key properties of (E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 558.08 g/mol, XLogP of 4.91, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118900274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).