1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate

C28H35N3O4 — CID 142029198

About 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate

1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate (PubChem CID 142029198) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate.

Molecular Properties

• Compound Name: 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
• PubChem CID: 142029198
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
• SMILES: [H]/N=C(\OC(C)N)c1cc2c(OCCCN3CCC(c4ccc5c(c4)CCCO5)CC3)cccc2o1
• InChI: InChI=1S/C28H35N3O4/c1-19(29)34-28(30)27-18-23-25(6-2-7-26(23)35-27)33-16-4-12-31-13-10-20(11-14-31)21-8-9-24-22(17-21)5-3-15-32-24/h2,6-9,17-20,30H,3-5,10-16,29H2,1H3/b30-28-
• InChIKey: DSWHQYTUOBQAME-HYOGKJQXSA-N
• XLogP: 5.05
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?

The IUPAC name of 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate (CID 142029198) is 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate.

What is the SMILES notation for 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?

The canonical SMILES for 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate is [H]/N=C(\OC(C)N)c1cc2c(OCCCN3CCC(c4ccc5c(c4)CCCO5)CC3)cccc2o1.

What is the InChIKey of 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?

The InChIKey is DSWHQYTUOBQAME-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19(29)34-28(30)27-18-23-25(6-2-7-26(23)35-27)33-16-4-12-31-13-10-20(11-14-31)21-8-9-24-22(17-21)5-3-15-32-24/h2,6-9,17-20,30H,3-5,10-16,29H2,1H3/b30-28-.

What are the key properties of 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?

1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate has a molecular weight of 477.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate is sourced from PubChem (CID 142029198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).