propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate

C33H47N5O6 — CID 23634156

About propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate

propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (PubChem CID 23634156) has the molecular formula C33H47N5O6 and a molecular weight of 609.77 g/mol. Its IUPAC name is propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• PubChem CID: 23634156
• Molecular Formula: C33H47N5O6
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.35
• IUPAC Name: propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• SMILES: CCCOC(=O)/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCCC)cc3)CC2)cc1
• InChI: InChI=1S/C33H47N5O6/c1-3-21-43-32(39)36-30(34)26-8-12-28(13-9-26)41-23-5-7-25-16-19-38(20-17-25)18-6-24-42-29-14-10-27(11-15-29)31(35)37-33(40)44-22-4-2/h8-15,25H,3-7,16-24H2,1-2H3,(H2,34,36,39)(H2,35,37,40)
• InChIKey: AGOLUMNZTYYZLK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 151.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	5.53
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

The IUPAC name of propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (CID 23634156) is propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.

What is the SMILES notation for propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

The canonical SMILES for propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is CCCOC(=O)/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCCC)cc3)CC2)cc1.

What is the InChIKey of propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

The InChIKey is AGOLUMNZTYYZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O6/c1-3-21-43-32(39)36-30(34)26-8-12-28(13-9-26)41-23-5-7-25-16-19-38(20-17-25)18-6-24-42-29-14-10-27(11-15-29)31(35)37-33(40)44-22-4-2/h8-15,25H,3-7,16-24H2,1-2H3,(H2,34,36,39)(H2,35,37,40).

What are the key properties of propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate has a molecular weight of 609.77 g/mol, XLogP of 5.53, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is sourced from PubChem (CID 23634156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).