4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide

C11H13NO2 — CID 97180653

IUPAC4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NC[C@H]2CO2)cc1
InChIInChI=1S/C11H13NO2/c1-8-2-4-9(5-3-8)11(13)12-6-10-7-14-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyKPFFWKFQXBYFJJ-JTQLQIEISA-N
MW191.23 g/mol
LogP1.12
Rot. Bonds3

About 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide

4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide (PubChem CID 97180653) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
PubChem CID97180653
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NC[C@H]2CO2)cc1
InChIInChI=1S/C11H13NO2/c1-8-2-4-9(5-3-8)11(13)12-6-10-7-14-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyKPFFWKFQXBYFJJ-JTQLQIEISA-N
XLogP1.12
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]-4-methylbenzamide
CID 144993930
4-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094811
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180754
3-methyl-N-(oxiran-2-ylmethyl)thiophene-2-carboxamide
CID 102548440
N-(1,3-dioxolan-4-ylmethyl)benzamide
CID 69336579
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
3-bromo-N-(oxiran-2-ylmethyl)benzamide
CID 102548436
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
N-[[4-(4-ethylphenyl)-5-oxomorpholin-2-yl]methyl]-4-methylbenzamide
CID 110367703
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 989154

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide?
The IUPAC name of 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide (CID 97180653) is 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide?
The canonical SMILES for 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide is Cc1ccc(C(=O)NC[C@H]2CO2)cc1.
What is the InChIKey of 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide?
The InChIKey is KPFFWKFQXBYFJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-2-4-9(5-3-8)11(13)12-6-10-7-14-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m0/s1.
What are the key properties of 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide?
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide has a molecular weight of 191.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide is sourced from PubChem (CID 97180653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).