3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide

C23H22N2O2 — CID 91235343

About 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide

3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide (PubChem CID 91235343) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
• PubChem CID: 91235343
• Molecular Formula: C23H22N2O2
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.17
• IUPAC Name: 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
• SMILES: Cc1ccccc1C=CC(=O)N[C@@H](C)c1cccc(Oc2ccccn2)c1
• InChI: InChI=1S/C23H22N2O2/c1-17-8-3-4-9-19(17)13-14-22(26)25-18(2)20-10-7-11-21(16-20)27-23-12-5-6-15-24-23/h3-16,18H,1-2H3,(H,25,26)/t18-/m0/s1
• InChIKey: WVDOSLTVIWCAHS-SFHVURJKSA-N
• XLogP: 5.07
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide?

The IUPAC name of 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide (CID 91235343) is 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide.

What is the SMILES notation for 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide?

The canonical SMILES for 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide is Cc1ccccc1C=CC(=O)N[C@@H](C)c1cccc(Oc2ccccn2)c1.

What is the InChIKey of 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide?

The InChIKey is WVDOSLTVIWCAHS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-17-8-3-4-9-19(17)13-14-22(26)25-18(2)20-10-7-11-21(16-20)27-23-12-5-6-15-24-23/h3-16,18H,1-2H3,(H,25,26)/t18-/m0/s1.

What are the key properties of 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide?

3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide has a molecular weight of 358.44 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 91235343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).