N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide

C20H21NO3 — CID 163689243

IUPACN-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide
SMILESCCNC(=O)c1ccc(C(=O)CCC2OC2c2ccccc2)cc1
InChIInChI=1S/C20H21NO3/c1-2-21-20(23)16-10-8-14(9-11-16)17(22)12-13-18-19(24-18)15-6-4-3-5-7-15/h3-11,18-19H,2,12-13H2,1H3,(H,21,23)
InChIKeyJRNDACNMBTWOTM-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.54
Rot. Bonds7

About N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide

N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide (PubChem CID 163689243) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide
PubChem CID163689243
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC NameN-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide
SMILESCCNC(=O)c1ccc(C(=O)CCC2OC2c2ccccc2)cc1
InChIInChI=1S/C20H21NO3/c1-2-21-20(23)16-10-8-14(9-11-16)17(22)12-13-18-19(24-18)15-6-4-3-5-7-15/h3-11,18-19H,2,12-13H2,1H3,(H,21,23)
InChIKeyJRNDACNMBTWOTM-UHFFFAOYSA-N
XLogP3.54
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate
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2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
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CID 87343059

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide?
The IUPAC name of N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide (CID 163689243) is N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide.
What is the SMILES notation for N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide?
The canonical SMILES for N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide is CCNC(=O)c1ccc(C(=O)CCC2OC2c2ccccc2)cc1.
What is the InChIKey of N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide?
The InChIKey is JRNDACNMBTWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-21-20(23)16-10-8-14(9-11-16)17(22)12-13-18-19(24-18)15-6-4-3-5-7-15/h3-11,18-19H,2,12-13H2,1H3,(H,21,23).
What are the key properties of N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide?
N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide has a molecular weight of 323.39 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide is sourced from PubChem (CID 163689243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).