2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide

C32H37N7O7 — CID 90994799

About 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide

2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide (PubChem CID 90994799) has the molecular formula C32H37N7O7 and a molecular weight of 631.69 g/mol. Its IUPAC name is 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide
• PubChem CID: 90994799
• Molecular Formula: C32H37N7O7
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.28
• IUPAC Name: 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide
• SMILES: [H]/N=C(/c1ccc(Oc2cc(C(=O)NC3CCN(CCC)CC3)cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)n2)cc1)N(O)C(C)=O
• InChI: InChI=1S/C32H37N7O7/c1-4-15-37-16-13-25(14-17-37)35-32(42)24-18-28(45-26-9-5-22(6-10-26)30(33)38(43)20(2)40)36-29(19-24)46-27-11-7-23(8-12-27)31(34)39(44)21(3)41/h5-12,18-19,25,33-34,43-44H,4,13-17H2,1-3H3,(H,35,42)/b33-30-,34-31-
• InChIKey: SCXXHFKBFDVILN-IEJIULPBSA-N
• XLogP: 4.40
• TPSA: 192.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide?

The IUPAC name of 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide (CID 90994799) is 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide.

What is the SMILES notation for 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide?

The canonical SMILES for 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide is [H]/N=C(/c1ccc(Oc2cc(C(=O)NC3CCN(CCC)CC3)cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)n2)cc1)N(O)C(C)=O.

What is the InChIKey of 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide?

The InChIKey is SCXXHFKBFDVILN-IEJIULPBSA-N. The full InChI is InChI=1S/C32H37N7O7/c1-4-15-37-16-13-25(14-17-37)35-32(42)24-18-28(45-26-9-5-22(6-10-26)30(33)38(43)20(2)40)36-29(19-24)46-27-11-7-23(8-12-27)31(34)39(44)21(3)41/h5-12,18-19,25,33-34,43-44H,4,13-17H2,1-3H3,(H,35,42)/b33-30-,34-31-.

What are the key properties of 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide?

2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide has a molecular weight of 631.69 g/mol, XLogP of 4.40, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 90994799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).