N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

C17H26BN3O3 — CID 170807630

About N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807630) has the molecular formula C17H26BN3O3 and a molecular weight of 331.23 g/mol. Its IUPAC name is N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
• PubChem CID: 170807630
• Molecular Formula: C17H26BN3O3
• Molecular Weight: 331.23 g/mol
• Exact Mass: 331.21
• IUPAC Name: N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
• SMILES: CC(=O)NCC(=Cc1nc(C)ccc1N)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C17H26BN3O3/c1-11-7-8-14(19)15(21-11)9-13(10-20-12(2)22)18-23-16(3,4)17(5,6)24-18/h7-9H,10,19H2,1-6H3,(H,20,22)
• InChIKey: XVJCKTYJVRHFBJ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.23
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?

The IUPAC name of N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170807630) is N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

What is the SMILES notation for N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?

The canonical SMILES for N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is CC(=O)NCC(=Cc1nc(C)ccc1N)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?

The InChIKey is XVJCKTYJVRHFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN3O3/c1-11-7-8-14(19)15(21-11)9-13(10-20-12(2)22)18-23-16(3,4)17(5,6)24-18/h7-9H,10,19H2,1-6H3,(H,20,22).

What are the key properties of N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?

N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 331.23 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).