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

C17H26BN3O3 — CID 170807629

IUPACN-[3-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cc(C)cc(N)n1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BN3O3/c1-11-7-14(21-15(19)8-11)9-13(10-20-12(2)22)18-23-16(3,4)17(5,6)24-18/h7-9H,10H2,1-6H3,(H2,19,21)(H,20,22)
InChIKeyRDODOESVGHDIRI-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.12
Rot. Bonds4

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

N-[3-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807629) has the molecular formula C17H26BN3O3 and a molecular weight of 331.23 g/mol. Its IUPAC name is N-[3-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170807629
Molecular FormulaC17H26BN3O3
Molecular Weight331.23 g/mol
Exact Mass331.21
IUPAC NameN-[3-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cc(C)cc(N)n1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BN3O3/c1-11-7-14(21-15(19)8-11)9-13(10-20-12(2)22)18-23-16(3,4)17(5,6)24-18/h7-9H,10H2,1-6H3,(H2,19,21)(H,20,22)
InChIKeyRDODOESVGHDIRI-UHFFFAOYSA-N
XLogP2.12
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810887
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-(5-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807685
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
ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate
CID 170808547
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-(3-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807454
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-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807932
N-[3-(2-amino-4,5-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808017
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-4-yl)prop-2-enyl]acetamide
CID 170807346
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-4-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-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170807629) is N-[3-(6-amino-4-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-(6-amino-4-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-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is CC(=O)NCC(=Cc1cc(C)cc(N)n1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is RDODOESVGHDIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN3O3/c1-11-7-14(21-15(19)8-11)9-13(10-20-12(2)22)18-23-16(3,4)17(5,6)24-18/h7-9H,10H2,1-6H3,(H2,19,21)(H,20,22).
What are the key properties of N-[3-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-(6-amino-4-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-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).