4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide

C29H34N4O4 — CID 22417441

About 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide

4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide (PubChem CID 22417441) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide
• PubChem CID: 22417441
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(NC(=O)c3ccc(N=C(N)N)cc3)cc1)O2
• InChI: InChI=1S/C29H34N4O4/c1-17-18(2)26-24(19(3)25(17)34)13-14-29(4,37-26)15-16-36-23-11-9-21(10-12-23)32-27(35)20-5-7-22(8-6-20)33-28(30)31/h5-12,34H,13-16H2,1-4H3,(H,32,35)(H4,30,31,33)
• InChIKey: XBGVIYOTANPWFV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide?

The IUPAC name of 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide (CID 22417441) is 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide.

What is the SMILES notation for 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide?

The canonical SMILES for 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(NC(=O)c3ccc(N=C(N)N)cc3)cc1)O2.

What is the InChIKey of 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide?

The InChIKey is XBGVIYOTANPWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-17-18(2)26-24(19(3)25(17)34)13-14-29(4,37-26)15-16-36-23-11-9-21(10-12-23)32-27(35)20-5-7-22(8-6-20)33-28(30)31/h5-12,34H,13-16H2,1-4H3,(H,32,35)(H4,30,31,33).

What are the key properties of 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide?

4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide has a molecular weight of 502.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide is sourced from PubChem (CID 22417441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).