pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate

C37H55N5O6 — CID 140533079

About pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate

pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate (PubChem CID 140533079) has the molecular formula C37H55N5O6 and a molecular weight of 665.88 g/mol. Its IUPAC name is pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
• PubChem CID: 140533079
• Molecular Formula: C37H55N5O6
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.42
• IUPAC Name: pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OCCCCC)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(=N/[H])NC(=O)OCCCCC)cc3)CC2)cc1
• InChI: InChI=1S/C37H55N5O6/c1-3-5-7-25-47-36(43)40-34(38)30-12-16-32(17-13-30)45-27-9-11-29-20-23-42(24-21-29)22-10-28-46-33-18-14-31(15-19-33)35(39)41-37(44)48-26-8-6-4-2/h12-19,29H,3-11,20-28H2,1-2H3,(H2,38,40,43)(H2,39,41,44)
• InChIKey: XSJFSQBSQWUMGX-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 146.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate?

The IUPAC name of pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate (CID 140533079) is pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate.

What is the SMILES notation for pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate?

The canonical SMILES for pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCCCCC)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(=N/[H])NC(=O)OCCCCC)cc3)CC2)cc1.

What is the InChIKey of pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate?

The InChIKey is XSJFSQBSQWUMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O6/c1-3-5-7-25-47-36(43)40-34(38)30-12-16-32(17-13-30)45-27-9-11-29-20-23-42(24-21-29)22-10-28-46-33-18-14-31(15-19-33)35(39)41-37(44)48-26-8-6-4-2/h12-19,29H,3-11,20-28H2,1-2H3,(H2,38,40,43)(H2,39,41,44).

What are the key properties of pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate?

pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate has a molecular weight of 665.88 g/mol, XLogP of 7.51, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 140533079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).