N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C20H31BN2O3 — CID 123492991

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C20H31BN2O3/c1-19(2)20(3,4)26-21(25-19)16-9-7-15(8-10-16)18(24)23(6)17-11-13-22(5)14-12-17/h7-10,17H,11-14H2,1-6H3
InChIKeyMNZPJYJCMJHPOY-UHFFFAOYSA-N
MW358.29 g/mol
LogP2.15
Rot. Bonds3

About N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 123492991) has the molecular formula C20H31BN2O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID123492991
Molecular FormulaC20H31BN2O3
Molecular Weight358.29 g/mol
Exact Mass358.24
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C20H31BN2O3/c1-19(2)20(3,4)26-21(25-19)16-9-7-15(8-10-16)18(24)23(6)17-11-13-22(5)14-12-17/h7-10,17H,11-14H2,1-6H3
InChIKeyMNZPJYJCMJHPOY-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 90017747
N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730240
4-(chloromethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43333302
4-isocyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123781612
3,4-dihydroxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 103955316
N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 39902838
2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731051
3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176731271
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
3,5-dibromo-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 113349444
4-tert-butyl-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 121450358
N-methyl-N-(1-methylpiperidin-4-yl)-4-(2-methyl-4-pyridinyl)benzamide
CID 119058550

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 123492991) is N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is MNZPJYJCMJHPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O3/c1-19(2)20(3,4)26-21(25-19)16-9-7-15(8-10-16)18(24)23(6)17-11-13-22(5)14-12-17/h7-10,17H,11-14H2,1-6H3.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 358.29 g/mol, XLogP of 2.15, 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-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 123492991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).