2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide

C32H34N4O5 — CID 67766700

About 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide

2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide (PubChem CID 67766700) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide
• PubChem CID: 67766700
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide
• SMILES: Cc1c2c(c3ccccc3c1O)OC(C)(CCOc1ccc(NC(=O)COc3ccc(N=C(N)N)cc3)cc1)CC2
• InChI: InChI=1S/C32H34N4O5/c1-20-25-15-16-32(2,41-30(25)27-6-4-3-5-26(27)29(20)38)17-18-39-23-11-7-21(8-12-23)35-28(37)19-40-24-13-9-22(10-14-24)36-31(33)34/h3-14,38H,15-19H2,1-2H3,(H,35,37)(H4,33,34,36)
• InChIKey: BAYDYGBUZSWKGD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 141.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide?

The IUPAC name of 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide (CID 67766700) is 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide.

What is the SMILES notation for 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide?

The canonical SMILES for 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide is Cc1c2c(c3ccccc3c1O)OC(C)(CCOc1ccc(NC(=O)COc3ccc(N=C(N)N)cc3)cc1)CC2.

What is the InChIKey of 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide?

The InChIKey is BAYDYGBUZSWKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-20-25-15-16-32(2,41-30(25)27-6-4-3-5-26(27)29(20)38)17-18-39-23-11-7-21(8-12-23)35-28(37)19-40-24-13-9-22(10-14-24)36-31(33)34/h3-14,38H,15-19H2,1-2H3,(H,35,37)(H4,33,34,36).

What are the key properties of 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide?

2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide has a molecular weight of 554.65 g/mol, XLogP of 5.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide is sourced from PubChem (CID 67766700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).