N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C24H33BN2O3 — CID 102175312

IUPACN,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCN(CC)C(=O)c1c(B2OC(C)(C)C(C)(C)O2)cccc1N(C)c1ccccc1
InChIInChI=1S/C24H33BN2O3/c1-8-27(9-2)22(28)21-19(25-29-23(3,4)24(5,6)30-25)16-13-17-20(21)26(7)18-14-11-10-12-15-18/h10-17H,8-9H2,1-7H3
InChIKeyALZNPOVBNDDQGS-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.24
Rot. Bonds6

About N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 102175312) has the molecular formula C24H33BN2O3 and a molecular weight of 408.35 g/mol. Its IUPAC name is N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID102175312
Molecular FormulaC24H33BN2O3
Molecular Weight408.35 g/mol
Exact Mass408.26
IUPAC NameN,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCN(CC)C(=O)c1c(B2OC(C)(C)C(C)(C)O2)cccc1N(C)c1ccccc1
InChIInChI=1S/C24H33BN2O3/c1-8-27(9-2)22(28)21-19(25-29-23(3,4)24(5,6)30-25)16-13-17-20(21)26(7)18-14-11-10-12-15-18/h10-17H,8-9H2,1-7H3
InChIKeyALZNPOVBNDDQGS-UHFFFAOYSA-N
XLogP4.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.24
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

2-(N,2-dimethylanilino)-N,N-diethyl-6-methylbenzamide
CID 25179562
N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 90313376
2-chloro-6-(N,2-dimethylanilino)-N,N-diethylbenzamide
CID 25180158
2-(diethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 75487315
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71039272
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450
2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
CID 91338145
2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetic acid
CID 71277142
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 164897912
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964
4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 123952766

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 102175312) is N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CCN(CC)C(=O)c1c(B2OC(C)(C)C(C)(C)O2)cccc1N(C)c1ccccc1.
What is the InChIKey of N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is ALZNPOVBNDDQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BN2O3/c1-8-27(9-2)22(28)21-19(25-29-23(3,4)24(5,6)30-25)16-13-17-20(21)26(7)18-14-11-10-12-15-18/h10-17H,8-9H2,1-7H3.
What are the key properties of N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 408.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 102175312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).