N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride

C20H22ClNO3 — CID 159423361

IUPACN-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride
SMILESO=C(Cl)CCc1ccccc1.O=CCNC(=O)CCc1ccccc1
InChIInChI=1S/C11H13NO2.C9H9ClO/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10;10-9(11)7-6-8-4-2-1-3-5-8/h1-5,9H,6-8H2,(H,12,14);1-5H,6-7H2
InChIKeyLQAQFBFGVDMSAR-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.32
Rot. Bonds8

About N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride

N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride (PubChem CID 159423361) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride.

Molecular Properties

Compound NameN-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride
PubChem CID159423361
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC NameN-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride
SMILESO=C(Cl)CCc1ccccc1.O=CCNC(=O)CCc1ccccc1
InChIInChI=1S/C11H13NO2.C9H9ClO/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10;10-9(11)7-6-8-4-2-1-3-5-8/h1-5,9H,6-8H2,(H,12,14);1-5H,6-7H2
InChIKeyLQAQFBFGVDMSAR-UHFFFAOYSA-N
XLogP3.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;3-phenylpropanoyl chloride
CID 90742356
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
benzene;formic acid;N-hydroxy-3-phenylpropanamide
CID 174900807
N-[(1-hydroxycyclobutyl)methyl]-3-phenylpropanamide
CID 111445427
3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride
CID 159375897
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
4-phenylbutanoyl chloride
CID 11789865
N-(2,2-dimethylpropyl)-3-phenylpropanamide
CID 100801997
N-(3-chloro-2,2-dimethylpropyl)-3-phenylpropanamide
CID 115364651
N-[(E)-pent-3-enyl]-3-phenylpropanamide
CID 101244691
3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108573771
methyl 2-(3-phenylpropanoylamino)acetate
CID 3927875

Frequently Asked Questions

What is the IUPAC name of N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride?
The IUPAC name of N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride (CID 159423361) is N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride.
What is the SMILES notation for N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride?
The canonical SMILES for N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride is O=C(Cl)CCc1ccccc1.O=CCNC(=O)CCc1ccccc1.
What is the InChIKey of N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride?
The InChIKey is LQAQFBFGVDMSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C9H9ClO/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10;10-9(11)7-6-8-4-2-1-3-5-8/h1-5,9H,6-8H2,(H,12,14);1-5H,6-7H2.
What are the key properties of N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride?
N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride has a molecular weight of 359.85 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxoethyl)-3-phenylpropanamide;3-phenylpropanoyl chloride is sourced from PubChem (CID 159423361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).