2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide

C29H45N3O3 — CID 142122260

About 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide

2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide (PubChem CID 142122260) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide
• PubChem CID: 142122260
• Molecular Formula: C29H45N3O3
• Molecular Weight: 483.70 g/mol
• Exact Mass: 483.35
• IUPAC Name: 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide
• SMILES: C/C=C\N=C(\CCC1CC(c2ccc3c(c2)CCO3)CN1CC(=O)N(CCC)OCCC)C(C)C
• InChI: InChI=1S/C29H45N3O3/c1-6-14-30-27(22(4)5)11-10-26-19-25(23-9-12-28-24(18-23)13-17-34-28)20-31(26)21-29(33)32(15-7-2)35-16-8-3/h6,9,12,14,18,22,25-26H,7-8,10-11,13,15-17,19-21H2,1-5H3/b14-6-,30-27-
• InChIKey: OLZDINWNFJTWMU-AUKGJYQKSA-N
• XLogP: 5.77
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide (CID 142122260) is 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide.

What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide is C/C=C\N=C(\CCC1CC(c2ccc3c(c2)CCO3)CN1CC(=O)N(CCC)OCCC)C(C)C.

What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

The InChIKey is OLZDINWNFJTWMU-AUKGJYQKSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-6-14-30-27(22(4)5)11-10-26-19-25(23-9-12-28-24(18-23)13-17-34-28)20-31(26)21-29(33)32(15-7-2)35-16-8-3/h6,9,12,14,18,22,25-26H,7-8,10-11,13,15-17,19-21H2,1-5H3/b14-6-,30-27-.

What are the key properties of 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide has a molecular weight of 483.70 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide is sourced from PubChem (CID 142122260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).