3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide

C29H31N3O3 — CID 11754696

About 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide

3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide (PubChem CID 11754696) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide
• PubChem CID: 11754696
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide
• SMILES: [H]/N=C(/N=C(/C/C(=C/C(=O)c1ccccc1)NC(C)C)c1cccc(OC)c1)c1cccc(OC)c1
• InChI: InChI=1S/C29H31N3O3/c1-20(2)31-24(19-28(33)21-10-6-5-7-11-21)18-27(22-12-8-14-25(16-22)34-3)32-29(30)23-13-9-15-26(17-23)35-4/h5-17,19-20,30-31H,18H2,1-4H3/b24-19-,30-29+,32-27-
• InChIKey: VDNRKPYMGQXVHJ-WEHLFACESA-N
• XLogP: 5.67
• TPSA: 83.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide?

The IUPAC name of 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide (CID 11754696) is 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide.

What is the SMILES notation for 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide?

The canonical SMILES for 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide is [H]/N=C(/N=C(/C/C(=C/C(=O)c1ccccc1)NC(C)C)c1cccc(OC)c1)c1cccc(OC)c1.

What is the InChIKey of 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide?

The InChIKey is VDNRKPYMGQXVHJ-WEHLFACESA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20(2)31-24(19-28(33)21-10-6-5-7-11-21)18-27(22-12-8-14-25(16-22)34-3)32-29(30)23-13-9-15-26(17-23)35-4/h5-17,19-20,30-31H,18H2,1-4H3/b24-19-,30-29+,32-27-.

What are the key properties of 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide?

3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide has a molecular weight of 469.59 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[(Z)-1-(3-methoxyphenyl)-5-oxo-5-phenyl-3-(propan-2-ylamino)pent-3-enylidene]benzenecarboximidamide is sourced from PubChem (CID 11754696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).