N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide

C29H36N2O4 — CID 57386457

About N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide

N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 57386457) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 57386457
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H36N2O4/c32-29(22-6-9-27-28(18-22)35-19-34-27)30-23-7-4-20(5-8-23)10-14-31-15-11-21(12-16-31)24-2-1-3-26-25(24)13-17-33-26/h1-3,6,9,18,20-21,23H,4-5,7-8,10-17,19H2,(H,30,32)
• InChIKey: QYTGOVFVZCPBIO-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 57386457) is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide is O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is QYTGOVFVZCPBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c32-29(22-6-9-27-28(18-22)35-19-34-27)30-23-7-4-20(5-8-23)10-14-31-15-11-21(12-16-31)24-2-1-3-26-25(24)13-17-33-26/h1-3,6,9,18,20-21,23H,4-5,7-8,10-17,19H2,(H,30,32).

What are the key properties of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 57386457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).