N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C32H36N4O5 — CID 141309114

About N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 141309114) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• PubChem CID: 141309114
• Molecular Formula: C32H36N4O5
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• SMILES: COc1ccc(/C=C/c2ccc(Nc3ncnc4cc(OC)c(OCCCN5CCOCC5)cc34)cc2)cc1OC
• InChI: InChI=1S/C32H36N4O5/c1-37-28-12-9-24(19-29(28)38-2)6-5-23-7-10-25(11-8-23)35-32-26-20-31(30(39-3)21-27(26)33-22-34-32)41-16-4-13-36-14-17-40-18-15-36/h5-12,19-22H,4,13-18H2,1-3H3,(H,33,34,35)/b6-5+
• InChIKey: DQXFHGKOYMCHIU-AATRIKPKSA-N
• XLogP: 5.67
• TPSA: 87.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The IUPAC name of N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 141309114) is N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1ccc(/C=C/c2ccc(Nc3ncnc4cc(OC)c(OCCCN5CCOCC5)cc34)cc2)cc1OC.

What is the InChIKey of N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The InChIKey is DQXFHGKOYMCHIU-AATRIKPKSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-37-28-12-9-24(19-29(28)38-2)6-5-23-7-10-25(11-8-23)35-32-26-20-31(30(39-3)21-27(26)33-22-34-32)41-16-4-13-36-14-17-40-18-15-36/h5-12,19-22H,4,13-18H2,1-3H3,(H,33,34,35)/b6-5+.

What are the key properties of N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 556.66 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 141309114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).