benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate

C33H41N5O5 — CID 172934080

About benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (PubChem CID 172934080) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• PubChem CID: 172934080
• Molecular Formula: C33H41N5O5
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.31
• IUPAC Name: benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• SMILES: NC(=NC(=O)OCc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N\O)cc3)CC2)cc1
• InChI: InChI=1S/C33H41N5O5/c34-31(36-33(39)43-24-26-6-2-1-3-7-26)27-9-13-29(14-10-27)41-22-4-8-25-17-20-38(21-18-25)19-5-23-42-30-15-11-28(12-16-30)32(35)37-40/h1-3,6-7,9-16,25,40H,4-5,8,17-24H2,(H2,35,37)(H2,34,36,39)
• InChIKey: XUUYVIRYBCYGLT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (CID 172934080) is benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.

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

The canonical SMILES for benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is NC(=NC(=O)OCc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N\O)cc3)CC2)cc1.

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

The InChIKey is XUUYVIRYBCYGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5/c34-31(36-33(39)43-24-26-6-2-1-3-7-26)27-9-13-29(14-10-27)41-22-4-8-25-17-20-38(21-18-25)19-5-23-42-30-15-11-28(12-16-30)32(35)37-40/h1-3,6-7,9-16,25,40H,4-5,8,17-24H2,(H2,35,37)(H2,34,36,39).

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

benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate has a molecular weight of 587.72 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is sourced from PubChem (CID 172934080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).