N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C29H32N4O4 — CID 4020669

About N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4020669) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 4020669
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2c(C)cc(O)c(C)c2O)cc1
• InChI: InChI=1S/C29H32N4O4/c1-5-33(6-2)23-14-12-21(13-15-23)17-25(31-28(36)22-10-8-7-9-11-22)29(37)32-30-18-24-19(3)16-26(34)20(4)27(24)35/h7-18,34-35H,5-6H2,1-4H3,(H,31,36)(H,32,37)
• InChIKey: BMUXBGHBIAXMBH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 4020669) is N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2c(C)cc(O)c(C)c2O)cc1.

What is the InChIKey of N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BMUXBGHBIAXMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-5-33(6-2)23-14-12-21(13-15-23)17-25(31-28(36)22-10-8-7-9-11-22)29(37)32-30-18-24-19(3)16-26(34)20(4)27(24)35/h7-18,34-35H,5-6H2,1-4H3,(H,31,36)(H,32,37).

What are the key properties of N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 500.60 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4020669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).