N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide

C30H36N2O5 — CID 5123104

About N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide

N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 5123104) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
• PubChem CID: 5123104
• Molecular Formula: C30H36N2O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.26
• IUPAC Name: N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
• SMILES: COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)C=Cc2ccccc2)C(C)(C)C)cc1OC
• InChI: InChI=1S/C30H36N2O5/c1-30(2,3)32(28(33)16-14-23-10-7-6-8-11-23)22-29(34)31(21-25-12-9-19-37-25)18-17-24-13-15-26(35-4)27(20-24)36-5/h6-16,19-20H,17-18,21-22H2,1-5H3
• InChIKey: TWIOMCDFCDIFDJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
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 N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The IUPAC name of N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 5123104) is N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide is COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)C=Cc2ccccc2)C(C)(C)C)cc1OC.

What is the InChIKey of N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The InChIKey is TWIOMCDFCDIFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-30(2,3)32(28(33)16-14-23-10-7-6-8-11-23)22-29(34)31(21-25-12-9-19-37-25)18-17-24-13-15-26(35-4)27(20-24)36-5/h6-16,19-20H,17-18,21-22H2,1-5H3.

What are the key properties of N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?

N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 504.63 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 5123104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).