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

C17H26BN3O4 — CID 170807945

IUPACN-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCOc1cc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C17H26BN3O4/c1-11(22)20-10-13(18-24-16(2,3)17(4,5)25-18)7-12-8-14(23-6)15(19)21-9-12/h7-9H,10H2,1-6H3,(H2,19,21)(H,20,22)
InChIKeyJUEAMLBFXLOMKT-UHFFFAOYSA-N
MW347.22 g/mol
LogP1.82
Rot. Bonds5

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

N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807945) has the molecular formula C17H26BN3O4 and a molecular weight of 347.22 g/mol. Its IUPAC name is N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170807945
Molecular FormulaC17H26BN3O4
Molecular Weight347.22 g/mol
Exact Mass347.20
IUPAC NameN-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCOc1cc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C17H26BN3O4/c1-11(22)20-10-13(18-24-16(2,3)17(4,5)25-18)7-12-8-14(23-6)15(19)21-9-12/h7-9H,10H2,1-6H3,(H2,19,21)(H,20,22)
InChIKeyJUEAMLBFXLOMKT-UHFFFAOYSA-N
XLogP1.82
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807600
N-[3-(5-amino-6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807601
N-[3-(5,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807705
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid
CID 170808762
5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoic acid
CID 170808490
N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807742
N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807694
N-[3-(2,6-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808909
N-[3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808236
N-[3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807581
N-[3-(3-amino-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807697
N-[3-(3-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807454

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170807945) is N-[3-(6-amino-5-methoxy-3-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-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is COc1cc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)cnc1N.
What is the InChIKey of N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is JUEAMLBFXLOMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN3O4/c1-11(22)20-10-13(18-24-16(2,3)17(4,5)25-18)7-12-8-14(23-6)15(19)21-9-12/h7-9H,10H2,1-6H3,(H2,19,21)(H,20,22).
What are the key properties of N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 347.22 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).