N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide

C27H30N2O5 — CID 100509416

About N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide

N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide (PubChem CID 100509416) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
• PubChem CID: 100509416
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
• SMILES: CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1OCC
• InChI: InChI=1S/C27H30N2O5/c1-5-32-24-14-13-20(16-25(24)33-6-2)19(4)28-27(31)23(17-21-11-9-15-34-21)29-26(30)22-12-8-7-10-18(22)3/h7-17,19H,5-6H2,1-4H3,(H,28,31)(H,29,30)/b23-17-/t19-/m1/s1
• InChIKey: RCYPLMWSVFJQCJ-URPBSQGJSA-N
• XLogP: 5.03
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?

The IUPAC name of N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide (CID 100509416) is N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide is CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1OCC.

What is the InChIKey of N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?

The InChIKey is RCYPLMWSVFJQCJ-URPBSQGJSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-5-32-24-14-13-20(16-25(24)33-6-2)19(4)28-27(31)23(17-21-11-9-15-34-21)29-26(30)22-12-8-7-10-18(22)3/h7-17,19H,5-6H2,1-4H3,(H,28,31)(H,29,30)/b23-17-/t19-/m1/s1.

What are the key properties of N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?

N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide has a molecular weight of 462.55 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 100509416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).