(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C24H26N4O5 — CID 55454273

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55454273) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
• PubChem CID: 55454273
• Molecular Formula: C24H26N4O5
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.19
• IUPAC Name: (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
• SMILES: COc1cccc(C(NC(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)c2nccn2C)c1
• InChI: InChI=1S/C24H26N4O5/c1-28-12-11-26-24(28)23(17-5-4-6-18(14-17)31-2)27-22(30)10-8-16-7-9-19(20(13-16)32-3)33-15-21(25)29/h4-14,23H,15H2,1-3H3,(H2,25,29)(H,27,30)/b10-8+
• InChIKey: OVBMIVVCBRTDSE-CSKARUKUSA-N
• XLogP: 2.22
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 55454273) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is COc1cccc(C(NC(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)c2nccn2C)c1.

What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?

The InChIKey is OVBMIVVCBRTDSE-CSKARUKUSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-28-12-11-26-24(28)23(17-5-4-6-18(14-17)31-2)27-22(30)10-8-16-7-9-19(20(13-16)32-3)33-15-21(25)29/h4-14,23H,15H2,1-3H3,(H2,25,29)(H,27,30)/b10-8+.

What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 450.50 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55454273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).