2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

C25H31N3O4 — CID 34741116

About 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (PubChem CID 34741116) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
• PubChem CID: 34741116
• Molecular Formula: C25H31N3O4
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.23
• IUPAC Name: 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C/C(=O)N2CCCN(Cc3ccccc3C)CC2)ccc1OCC(N)=O
• InChI: InChI=1S/C25H31N3O4/c1-19-6-3-4-7-21(19)17-27-12-5-13-28(15-14-27)25(30)11-9-20-8-10-22(23(16-20)31-2)32-18-24(26)29/h3-4,6-11,16H,5,12-15,17-18H2,1-2H3,(H2,26,29)/b11-9+
• InChIKey: DAIONTXCHQOSKP-PKNBQFBNSA-N
• XLogP: 2.62
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?

The IUPAC name of 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (CID 34741116) is 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.

What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?

The canonical SMILES for 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is COc1cc(/C=C/C(=O)N2CCCN(Cc3ccccc3C)CC2)ccc1OCC(N)=O.

What is the InChIKey of 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?

The InChIKey is DAIONTXCHQOSKP-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-19-6-3-4-7-21(19)17-27-12-5-13-28(15-14-27)25(30)11-9-20-8-10-22(23(16-20)31-2)32-18-24(26)29/h3-4,6-11,16H,5,12-15,17-18H2,1-2H3,(H2,26,29)/b11-9+.

What are the key properties of 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?

2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide has a molecular weight of 437.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 34741116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).