4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide

C29H41N3O5 — CID 18991803

About 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide

4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide (PubChem CID 18991803) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide
• PubChem CID: 18991803
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide
• SMILES: CCCC(=O)/N=C(\N)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(O)c2)cc1
• InChI: InChI=1S/C29H41N3O5/c1-6-10-27(34)31-28(30)22-11-13-23(14-12-22)36-17-8-7-9-18-37-24-15-16-25(26(33)19-24)29(35)32(20(2)3)21(4)5/h11-16,19-21,33H,6-10,17-18H2,1-5H3,(H2,30,31,34)
• InChIKey: MZQJUHBWLGJOQV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 114.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide (CID 18991803) is 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide is CCCC(=O)/N=C(\N)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(O)c2)cc1.

What is the InChIKey of 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide?

The InChIKey is MZQJUHBWLGJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-6-10-27(34)31-28(30)22-11-13-23(14-12-22)36-17-8-7-9-18-37-24-15-16-25(26(33)19-24)29(35)32(20(2)3)21(4)5/h11-16,19-21,33H,6-10,17-18H2,1-5H3,(H2,30,31,34).

What are the key properties of 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide?

4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 511.66 g/mol, XLogP of 5.31, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 18991803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).