N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane

C16H25BN2O4S — CID 142434290

IUPACN-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane
SMILESCC(C)C.Cc1ccc(C)c(C(=O)NCC(=O)NCB2OSO2)c1
InChIInChI=1S/C12H15BN2O4S.C4H10/c1-8-3-4-9(2)10(5-8)12(17)14-6-11(16)15-7-13-18-20-19-13;1-4(2)3/h3-5H,6-7H2,1-2H3,(H,14,17)(H,15,16);4H,1-3H3
InChIKeyJZMNWGXVLUDBGE-UHFFFAOYSA-N
MW352.27 g/mol
LogP2.45
Rot. Bonds5

About N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane

N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane (PubChem CID 142434290) has the molecular formula C16H25BN2O4S and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane.

Molecular Properties

Compound NameN-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane
PubChem CID142434290
Molecular FormulaC16H25BN2O4S
Molecular Weight352.27 g/mol
Exact Mass352.16
IUPAC NameN-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane
SMILESCC(C)C.Cc1ccc(C)c(C(=O)NCC(=O)NCB2OSO2)c1
InChIInChI=1S/C12H15BN2O4S.C4H10/c1-8-3-4-9(2)10(5-8)12(17)14-6-11(16)15-7-13-18-20-19-13;1-4(2)3/h3-5H,6-7H2,1-2H3,(H,14,17)(H,15,16);4H,1-3H3
InChIKeyJZMNWGXVLUDBGE-UHFFFAOYSA-N
XLogP2.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299876
N-[2-(dimethylamino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 9480533
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 81112176
2,5-dimethyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119502208
2-methoxy-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301929
N-[(2S)-butan-2-yl]-2,5-dimethylbenzamide
CID 925430
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-5-sulfanylbenzamide
CID 107023107
5-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 82009424
2,5-dimethyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7974414
2-bromo-4-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 112704947
N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide
CID 62668180

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane?
The IUPAC name of N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane (CID 142434290) is N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane.
What is the SMILES notation for N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane?
The canonical SMILES for N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane is CC(C)C.Cc1ccc(C)c(C(=O)NCC(=O)NCB2OSO2)c1.
What is the InChIKey of N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane?
The InChIKey is JZMNWGXVLUDBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O4S.C4H10/c1-8-3-4-9(2)10(5-8)12(17)14-6-11(16)15-7-13-18-20-19-13;1-4(2)3/h3-5H,6-7H2,1-2H3,(H,14,17)(H,15,16);4H,1-3H3.
What are the key properties of N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane?
N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane has a molecular weight of 352.27 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3,2,4-dioxathiaboretan-4-ylmethylamino)-2-oxoethyl]-2,5-dimethylbenzamide;2-methylpropane is sourced from PubChem (CID 142434290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).