3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride

C19H29BCl2N2O3 — CID 176731271

IUPAC3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
SMILESCN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)C1CCNCC1.Cl
InChIInChI=1S/C19H28BClN2O3.ClH/c1-18(2)19(3,4)26-20(25-18)15-7-6-13(12-16(15)21)17(24)23(5)14-8-10-22-11-9-14;/h6-7,12,14,22H,8-11H2,1-5H3;1H
InChIKeyICBFVONZNCTCLJ-UHFFFAOYSA-N
MW415.17 g/mol
LogP2.88
Rot. Bonds3

About 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride

3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride (PubChem CID 176731271) has the molecular formula C19H29BCl2N2O3 and a molecular weight of 415.17 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
PubChem CID176731271
Molecular FormulaC19H29BCl2N2O3
Molecular Weight415.17 g/mol
Exact Mass414.16
IUPAC Name3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
SMILESCN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)C1CCNCC1.Cl
InChIInChI=1S/C19H28BClN2O3.ClH/c1-18(2)19(3,4)26-20(25-18)15-7-6-13(12-16(15)21)17(24)23(5)14-8-10-22-11-9-14;/h6-7,12,14,22H,8-11H2,1-5H3;1H
InChIKeyICBFVONZNCTCLJ-UHFFFAOYSA-N
XLogP2.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
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 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride?
The IUPAC name of 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride (CID 176731271) is 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride?
The canonical SMILES for 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride is CN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)C1CCNCC1.Cl.
What is the InChIKey of 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride?
The InChIKey is ICBFVONZNCTCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BClN2O3.ClH/c1-18(2)19(3,4)26-20(25-18)15-7-6-13(12-16(15)21)17(24)23(5)14-8-10-22-11-9-14;/h6-7,12,14,22H,8-11H2,1-5H3;1H.
What are the key properties of 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride?
3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride has a molecular weight of 415.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 176731271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).