4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine

C32H37N5 — CID 142230928

About 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine

4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine (PubChem CID 142230928) has the molecular formula C32H37N5 and a molecular weight of 491.68 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine
• PubChem CID: 142230928
• Molecular Formula: C32H37N5
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.30
• IUPAC Name: 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine
• SMILES: CN(C)c1nc(NCC2CCC(NCc3ccc(/C=C/c4ccccc4)cc3)CC2)nc2ccccc12
• InChI: InChI=1S/C32H37N5/c1-37(2)31-29-10-6-7-11-30(29)35-32(36-31)34-23-27-18-20-28(21-19-27)33-22-26-16-14-25(15-17-26)13-12-24-8-4-3-5-9-24/h3-17,27-28,33H,18-23H2,1-2H3,(H,34,35,36)/b13-12+
• InChIKey: IJUTVRNQHLZAGY-OUKQBFOZSA-N
• XLogP: 6.63
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine?

The IUPAC name of 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine (CID 142230928) is 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine.

What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine?

The canonical SMILES for 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine is CN(C)c1nc(NCC2CCC(NCc3ccc(/C=C/c4ccccc4)cc3)CC2)nc2ccccc12.

What is the InChIKey of 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine?

The InChIKey is IJUTVRNQHLZAGY-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H37N5/c1-37(2)31-29-10-6-7-11-30(29)35-32(36-31)34-23-27-18-20-28(21-19-27)33-22-26-16-14-25(15-17-26)13-12-24-8-4-3-5-9-24/h3-17,27-28,33H,18-23H2,1-2H3,(H,34,35,36)/b13-12+.

What are the key properties of 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine?

4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine has a molecular weight of 491.68 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 142230928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).