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

C27H36IN7O2 — CID 15179518

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

4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide (PubChem CID 15179518) has the molecular formula C27H36IN7O2 and a molecular weight of 617.54 g/mol. Its IUPAC name is 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide
• PubChem CID: 15179518
• Molecular Formula: C27H36IN7O2
• Molecular Weight: 617.54 g/mol
• Exact Mass: 617.20
• IUPAC Name: 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide
• SMILES: N#CN/C(=N\CCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccc(N)c(I)c1
• InChI: InChI=1S/C27H36IN7O2/c28-24-18-22(9-10-25(24)30)26(36)31-12-13-33-27(34-20-29)32-11-2-5-16-37-23-8-6-7-21(17-23)19-35-14-3-1-4-15-35/h6-10,17-18H,1-5,11-16,19,30H2,(H,31,36)(H2,32,33,34)
• InChIKey: LAUIVELZCGBQPT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 127.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide?

The IUPAC name of 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide (CID 15179518) is 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide.

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

The canonical SMILES for 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide is N#CN/C(=N\CCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccc(N)c(I)c1.

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

The InChIKey is LAUIVELZCGBQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36IN7O2/c28-24-18-22(9-10-25(24)30)26(36)31-12-13-33-27(34-20-29)32-11-2-5-16-37-23-8-6-7-21(17-23)19-35-14-3-1-4-15-35/h6-10,17-18H,1-5,11-16,19,30H2,(H,31,36)(H2,32,33,34).

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

4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide has a molecular weight of 617.54 g/mol, XLogP of 3.46, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide is sourced from PubChem (CID 15179518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).