N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide

C29H40N6O2 — CID 15179529

About N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide

N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide (PubChem CID 15179529) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide
• PubChem CID: 15179529
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide
• SMILES: N#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)CCCc1ccccc1
• InChI: InChI=1S/C29H40N6O2/c30-24-34-29(33-18-17-31-28(36)15-8-12-25-10-3-1-4-11-25)32-16-9-21-37-27-14-7-13-26(22-27)23-35-19-5-2-6-20-35/h1,3-4,7,10-11,13-14,22H,2,5-6,8-9,12,15-21,23H2,(H,31,36)(H2,32,33,34)
• InChIKey: SGJWVPNPXHYIGM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 101.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide?

The IUPAC name of N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide (CID 15179529) is N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide.

What is the SMILES notation for N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide?

The canonical SMILES for N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide is N#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)CCCc1ccccc1.

What is the InChIKey of N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide?

The InChIKey is SGJWVPNPXHYIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c30-24-34-29(33-18-17-31-28(36)15-8-12-25-10-3-1-4-11-25)32-16-9-21-37-27-14-7-13-26(22-27)23-35-19-5-2-6-20-35/h1,3-4,7,10-11,13-14,22H,2,5-6,8-9,12,15-21,23H2,(H,31,36)(H2,32,33,34).

What are the key properties of N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide?

N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide has a molecular weight of 504.68 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide is sourced from PubChem (CID 15179529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).