tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate

C33H47N7O4 — CID 15179531

About tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate (PubChem CID 15179531) has the molecular formula C33H47N7O4 and a molecular weight of 605.78 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate
• PubChem CID: 15179531
• Molecular Formula: C33H47N7O4
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.37
• IUPAC Name: tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(CC(=O)NCCN/C(=N/CCCCOc2cccc(CN3CCCCC3)c2)NC#N)cc1
• InChI: InChI=1S/C33H47N7O4/c1-33(2,3)44-32(42)39-28-14-12-26(13-15-28)23-30(41)35-17-18-37-31(38-25-34)36-16-5-8-21-43-29-11-9-10-27(22-29)24-40-19-6-4-7-20-40/h9-15,22H,4-8,16-21,23-24H2,1-3H3,(H,35,41)(H,39,42)(H2,36,37,38)
• InChIKey: WRLNFIHWLHBNHH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 140.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate (CID 15179531) is tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CC(=O)NCCN/C(=N/CCCCOc2cccc(CN3CCCCC3)c2)NC#N)cc1.

What is the InChIKey of tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate?

The InChIKey is WRLNFIHWLHBNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O4/c1-33(2,3)44-32(42)39-28-14-12-26(13-15-28)23-30(41)35-17-18-37-31(38-25-34)36-16-5-8-21-43-29-11-9-10-27(22-29)24-40-19-6-4-7-20-40/h9-15,22H,4-8,16-21,23-24H2,1-3H3,(H,35,41)(H,39,42)(H2,36,37,38).

What are the key properties of tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate?

tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 605.78 g/mol, XLogP of 4.55, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 15179531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).