N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide

C20H31BN2O3 — CID 170516875

IUPACN-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C20H31BN2O3/c1-15(24)22(6)18-11-8-12-23(14-18)17-10-7-9-16(13-17)21-25-19(2,3)20(4,5)26-21/h7,9-10,13,18H,8,11-12,14H2,1-6H3
InChIKeyJOZBLMCYCXZJNZ-UHFFFAOYSA-N
MW358.29 g/mol
LogP2.43
Rot. Bonds3

About N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide

N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide (PubChem CID 170516875) has the molecular formula C20H31BN2O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide
PubChem CID170516875
Molecular FormulaC20H31BN2O3
Molecular Weight358.29 g/mol
Exact Mass358.24
IUPAC NameN-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C20H31BN2O3/c1-15(24)22(6)18-11-8-12-23(14-18)17-10-7-9-16(13-17)21-25-19(2,3)20(4,5)26-21/h7,9-10,13,18H,8,11-12,14H2,1-6H3
InChIKeyJOZBLMCYCXZJNZ-UHFFFAOYSA-N
XLogP2.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide?
The IUPAC name of N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide (CID 170516875) is N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide is CC(=O)N(C)C1CCCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1.
What is the InChIKey of N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide?
The InChIKey is JOZBLMCYCXZJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O3/c1-15(24)22(6)18-11-8-12-23(14-18)17-10-7-9-16(13-17)21-25-19(2,3)20(4,5)26-21/h7,9-10,13,18H,8,11-12,14H2,1-6H3.
What are the key properties of N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide?
N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide has a molecular weight of 358.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 170516875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).