N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C20H30BNO4 — CID 155777563

IUPACN,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N(C)C[C@@H]1CCOC1
InChIInChI=1S/C20H30BNO4/c1-14-11-16(21-25-19(2,3)20(4,5)26-21)7-8-17(14)18(23)22(6)12-15-9-10-24-13-15/h7-8,11,15H,9-10,12-13H2,1-6H3/t15-/m0/s1
InChIKeyLMHPJOHVKRBDTI-HNNXBMFYSA-N
MW359.28 g/mol
LogP2.40
Rot. Bonds4

About N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 155777563) has the molecular formula C20H30BNO4 and a molecular weight of 359.28 g/mol. Its IUPAC name is N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID155777563
Molecular FormulaC20H30BNO4
Molecular Weight359.28 g/mol
Exact Mass359.23
IUPAC NameN,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N(C)C[C@@H]1CCOC1
InChIInChI=1S/C20H30BNO4/c1-14-11-16(21-25-19(2,3)20(4,5)26-21)7-8-17(14)18(23)22(6)12-15-9-10-24-13-15/h7-8,11,15H,9-10,12-13H2,1-6H3/t15-/m0/s1
InChIKeyLMHPJOHVKRBDTI-HNNXBMFYSA-N
XLogP2.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 52.40
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

4-chloro-1-hydroxy-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]naphthalene-2-carboxamide
CID 96562055
[4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 59392654
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
N-(oxolan-3-ylmethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 172876272
(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611420
N-(cyclobutylmethyl)-4-fluoro-N,2-dimethylbenzamide
CID 115745878
4-fluoro-2-iodo-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 113344764
4-amino-5-chloro-2-methoxy-N-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 119814555
2-bromo-4-chloro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113257549
3-(2,6-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875844
2,6-dichloro-N-methyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
CID 103881825
4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 90421657

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 155777563) is N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N(C)C[C@@H]1CCOC1.
What is the InChIKey of N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is LMHPJOHVKRBDTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30BNO4/c1-14-11-16(21-25-19(2,3)20(4,5)26-21)7-8-17(14)18(23)22(6)12-15-9-10-24-13-15/h7-8,11,15H,9-10,12-13H2,1-6H3/t15-/m0/s1.
What are the key properties of N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 359.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 155777563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).