4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline

C32H39FN4O2 — CID 169233908

About 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline

4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline (PubChem CID 169233908) has the molecular formula C32H39FN4O2 and a molecular weight of 530.69 g/mol. Its IUPAC name is 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline.

Molecular Properties

• Compound Name: 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline
• PubChem CID: 169233908
• Molecular Formula: C32H39FN4O2
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.31
• IUPAC Name: 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline
• SMILES: CC=C(NCCc1cc2c(c(-c3ccc(F)cc3CC)n1)OCC2C)c1cc(/C=N/CCC)c(N)c(OC)c1
• InChI: InChI=1S/C32H39FN4O2/c1-6-12-35-18-23-14-22(16-29(38-5)30(23)34)28(8-3)36-13-11-25-17-27-20(4)19-39-32(27)31(37-25)26-10-9-24(33)15-21(26)7-2/h8-10,14-18,20,36H,6-7,11-13,19,34H2,1-5H3/b28-8?,35-18+
• InChIKey: VCEJTXKXGRTTGJ-WVTFGLGRSA-N
• XLogP: 6.56
• TPSA: 81.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline?

The IUPAC name of 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline (CID 169233908) is 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline.

What is the SMILES notation for 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline?

The canonical SMILES for 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline is CC=C(NCCc1cc2c(c(-c3ccc(F)cc3CC)n1)OCC2C)c1cc(/C=N/CCC)c(N)c(OC)c1.

What is the InChIKey of 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline?

The InChIKey is VCEJTXKXGRTTGJ-WVTFGLGRSA-N. The full InChI is InChI=1S/C32H39FN4O2/c1-6-12-35-18-23-14-22(16-29(38-5)30(23)34)28(8-3)36-13-11-25-17-27-20(4)19-39-32(27)31(37-25)26-10-9-24(33)15-21(26)7-2/h8-10,14-18,20,36H,6-7,11-13,19,34H2,1-5H3/b28-8?,35-18+.

What are the key properties of 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline?

4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline has a molecular weight of 530.69 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[7-(2-ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline is sourced from PubChem (CID 169233908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).