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-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate

C59H76N8O9 — CID 172934079

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-hydroxypropyl)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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (PubChem CID 172934079) has the molecular formula C59H76N8O9 and a molecular weight of 1041.30 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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• PubChem CID: 172934079
• Molecular Formula: C59H76N8O9
• Molecular Weight: 1041.30 g/mol
• Exact Mass: 1040.57
• IUPAC Name: 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-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• SMILES: NC(=NC(=O)OCc1ccccc1)c1ccc(OCCCC2CCN(CCCO)CC2)cc1.NC(=NC(=O)OCc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N\O)cc3)CC2)cc1
• InChI: InChI=1S/C33H41N5O5.C26H35N3O4/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;27-25(28-26(31)33-20-22-6-2-1-3-7-22)23-9-11-24(12-10-23)32-19-4-8-21-13-16-29(17-14-21)15-5-18-30/h1-3,6-7,9-16,25,40H,4-5,8,17-24H2,(H2,35,37)(H2,34,36,39);1-3,6-7,9-12,21,30H,4-5,8,13-20H2,(H2,27,28,31)
• InChIKey: QKSNOLCYGJMWNR-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 242.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.30
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (CID 172934079) is 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-hydroxypropyl)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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is NC(=NC(=O)OCc1ccccc1)c1ccc(OCCCC2CCN(CCCO)CC2)cc1.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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

The InChIKey is QKSNOLCYGJMWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5.C26H35N3O4/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;27-25(28-26(31)33-20-22-6-2-1-3-7-22)23-9-11-24(12-10-23)32-19-4-8-21-13-16-29(17-14-21)15-5-18-30/h1-3,6-7,9-16,25,40H,4-5,8,17-24H2,(H2,35,37)(H2,34,36,39);1-3,6-7,9-12,21,30H,4-5,8,13-20H2,(H2,27,28,31).

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-hydroxypropyl)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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate has a molecular weight of 1041.30 g/mol, XLogP of 9.15, 25 rotatable bonds, 5 hydrogen bond donors, and 12 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;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is sourced from PubChem (CID 172934079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).