2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide

C17H17NO2 — CID 131987179

IUPAC2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide
SMILESCc1c(C(N)=O)cccc1C(c1ccccc1)C1CO1
InChIInChI=1S/C17H17NO2/c1-11-13(8-5-9-14(11)17(18)19)16(15-10-20-15)12-6-3-2-4-7-12/h2-9,15-16H,10H2,1H3,(H2,18,19)
InChIKeyCIXNJDPYRKQPJO-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.62
Rot. Bonds4

About 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide

2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide (PubChem CID 131987179) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide
PubChem CID131987179
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide
SMILESCc1c(C(N)=O)cccc1C(c1ccccc1)C1CO1
InChIInChI=1S/C17H17NO2/c1-11-13(8-5-9-14(11)17(18)19)16(15-10-20-15)12-6-3-2-4-7-12/h2-9,15-16H,10H2,1H3,(H2,18,19)
InChIKeyCIXNJDPYRKQPJO-UHFFFAOYSA-N
XLogP2.62
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide?
The IUPAC name of 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide (CID 131987179) is 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide.
What is the SMILES notation for 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide?
The canonical SMILES for 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide is Cc1c(C(N)=O)cccc1C(c1ccccc1)C1CO1.
What is the InChIKey of 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide?
The InChIKey is CIXNJDPYRKQPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-11-13(8-5-9-14(11)17(18)19)16(15-10-20-15)12-6-3-2-4-7-12/h2-9,15-16H,10H2,1H3,(H2,18,19).
What are the key properties of 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide?
2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide has a molecular weight of 267.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide is sourced from PubChem (CID 131987179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).