N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide

C40H55N7O6 — CID 168970204

About N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide

N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide (PubChem CID 168970204) has the molecular formula C40H55N7O6 and a molecular weight of 729.92 g/mol. Its IUPAC name is N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide
• PubChem CID: 168970204
• Molecular Formula: C40H55N7O6
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.42
• IUPAC Name: N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide
• SMILES: [H]/N=C(/N=C(\N)C1(Nc2cccc(C(=O)NC(C)c3cccc(OCCCCCCOCCOCCOCCC=O)c3)c2)CCNCC1)c1ccncc1
• InChI: InChI=1S/C40H55N7O6/c1-31(33-9-7-12-36(30-33)53-24-5-3-2-4-22-50-25-27-52-28-26-51-23-8-21-48)45-38(49)34-10-6-11-35(29-34)47-40(15-19-44-20-16-40)39(42)46-37(41)32-13-17-43-18-14-32/h6-7,9-14,17-18,21,29-31,44,47H,2-5,8,15-16,19-20,22-28H2,1H3,(H,45,49)(H3,41,42,46)
• InChIKey: CCLYKVKEURGYQR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 182.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide?

The IUPAC name of N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide (CID 168970204) is N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide?

The canonical SMILES for N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide is [H]/N=C(/N=C(\N)C1(Nc2cccc(C(=O)NC(C)c3cccc(OCCCCCCOCCOCCOCCC=O)c3)c2)CCNCC1)c1ccncc1.

What is the InChIKey of N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide?

The InChIKey is CCLYKVKEURGYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N7O6/c1-31(33-9-7-12-36(30-33)53-24-5-3-2-4-22-50-25-27-52-28-26-51-23-8-21-48)45-38(49)34-10-6-11-35(29-34)47-40(15-19-44-20-16-40)39(42)46-37(41)32-13-17-43-18-14-32/h6-7,9-14,17-18,21,29-31,44,47H,2-5,8,15-16,19-20,22-28H2,1H3,(H,45,49)(H3,41,42,46).

What are the key properties of N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide?

N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide has a molecular weight of 729.92 g/mol, XLogP of 5.07, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[6-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 168970204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).