N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine

C28H31N5O6 — CID 145169581

About N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine

N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine (PubChem CID 145169581) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine.

Molecular Properties

• Compound Name: N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine
• PubChem CID: 145169581
• Molecular Formula: C28H31N5O6
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.23
• IUPAC Name: N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine
• SMILES: C=C(OC1=CCN=C(NC(=O)c2c(OCC)cnn2-c2ccco2)C=C1)c1ccc(OC)c(OC)c1.C=NC
• InChI: InChI=1S/C26H26N4O6.C2H5N/c1-5-34-22-16-28-30(24-7-6-14-35-24)25(22)26(31)29-23-11-9-19(12-13-27-23)36-17(2)18-8-10-20(32-3)21(15-18)33-4;1-3-2/h6-12,14-16H,2,5,13H2,1,3-4H3,(H,27,29,31);1H2,2H3
• InChIKey: ZOAGWRGDFJOIJH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 121.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine?

The IUPAC name of N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine (CID 145169581) is N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine.

What is the SMILES notation for N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine?

The canonical SMILES for N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine is C=C(OC1=CCN=C(NC(=O)c2c(OCC)cnn2-c2ccco2)C=C1)c1ccc(OC)c(OC)c1.C=NC.

What is the InChIKey of N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine?

The InChIKey is ZOAGWRGDFJOIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6.C2H5N/c1-5-34-22-16-28-30(24-7-6-14-35-24)25(22)26(31)29-23-11-9-19(12-13-27-23)36-17(2)18-8-10-20(32-3)21(15-18)33-4;1-3-2/h6-12,14-16H,2,5,13H2,1,3-4H3,(H,27,29,31);1H2,2H3.

What are the key properties of N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine?

N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine has a molecular weight of 533.59 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(3,4-dimethoxyphenyl)ethenoxy]-2H-azepin-7-yl]-4-ethoxy-1-(furan-2-yl)pyrazole-5-carboxamide;N-methylmethanimine is sourced from PubChem (CID 145169581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).