N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide

C30H28N2O5 — CID 133184270

About N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide

N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide (PubChem CID 133184270) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
• PubChem CID: 133184270
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC(c2ccccc2)c2ccccc2C)cc1OC
• InChI: InChI=1S/C30H28N2O5/c1-20-10-7-8-14-24(20)28(21-11-5-4-6-12-21)32-30(34)25(19-23-13-9-17-37-23)31-29(33)22-15-16-26(35-2)27(18-22)36-3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)/b25-19-
• InChIKey: JJNCCWFMMRALTR-PLRJNAJWSA-N
• XLogP: 5.28
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.28
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)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide (CID 133184270) is N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC(c2ccccc2)c2ccccc2C)cc1OC.

What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?

The InChIKey is JJNCCWFMMRALTR-PLRJNAJWSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-20-10-7-8-14-24(20)28(21-11-5-4-6-12-21)32-30(34)25(19-23-13-9-17-37-23)31-29(33)22-15-16-26(35-2)27(18-22)36-3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)/b25-19-.

What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?

N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 496.56 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 133184270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).