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

C35H51N5O6 — CID 22836509

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

butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (PubChem CID 22836509) has the molecular formula C35H51N5O6 and a molecular weight of 637.82 g/mol. Its IUPAC name is butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• PubChem CID: 22836509
• Molecular Formula: C35H51N5O6
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.38
• IUPAC Name: butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• SMILES: CCCCOC(=O)/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCCCC)cc3)CC2)cc1
• InChI: InChI=1S/C35H51N5O6/c1-3-5-23-45-34(41)38-32(36)28-10-14-30(15-11-28)43-25-7-9-27-18-21-40(22-19-27)20-8-26-44-31-16-12-29(13-17-31)33(37)39-35(42)46-24-6-4-2/h10-17,27H,3-9,18-26H2,1-2H3,(H2,36,38,41)(H2,37,39,42)
• InChIKey: DAIADFNENUPDES-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 151.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	6.31
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 butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

The IUPAC name of butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (CID 22836509) is butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.

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

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

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

The InChIKey is DAIADFNENUPDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O6/c1-3-5-23-45-34(41)38-32(36)28-10-14-30(15-11-28)43-25-7-9-27-18-21-40(22-19-27)20-8-26-44-31-16-12-29(13-17-31)33(37)39-35(42)46-24-6-4-2/h10-17,27H,3-9,18-26H2,1-2H3,(H2,36,38,41)(H2,37,39,42).

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

butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate has a molecular weight of 637.82 g/mol, XLogP of 6.31, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is sourced from PubChem (CID 22836509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).