heptyl 2-oxo-2-(2-phenylethylamino)acetate

C17H25NO3 — CID 6421927

IUPACheptyl 2-oxo-2-(2-phenylethylamino)acetate
SMILESCCCCCCCOC(=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-9-14-21-17(20)16(19)18-13-12-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,18,19)
InChIKeyLMATWFOEQMAXIQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.86
Rot. Bonds9

About heptyl 2-oxo-2-(2-phenylethylamino)acetate

heptyl 2-oxo-2-(2-phenylethylamino)acetate (PubChem CID 6421927) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is heptyl 2-oxo-2-(2-phenylethylamino)acetate.

Molecular Properties

Compound Nameheptyl 2-oxo-2-(2-phenylethylamino)acetate
PubChem CID6421927
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameheptyl 2-oxo-2-(2-phenylethylamino)acetate
SMILESCCCCCCCOC(=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-9-14-21-17(20)16(19)18-13-12-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,18,19)
InChIKeyLMATWFOEQMAXIQ-UHFFFAOYSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
decyl N-(4-phenylbutyl)carbamate
CID 101211373
pentyl 2-(2-phenylethylcarbamothioylamino)acetate
CID 3847977
hexyl 2-oxo-2-(propylamino)acetate
CID 6420423
hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160
heptyl 7-phenylheptyl carbonate
CID 67251382
butyl N-(5-phenylpentyl)carbamate
CID 69404409
hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate
CID 166884746
2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid
CID 101242341
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 165343799

Frequently Asked Questions

What is the IUPAC name of heptyl 2-oxo-2-(2-phenylethylamino)acetate?
The IUPAC name of heptyl 2-oxo-2-(2-phenylethylamino)acetate (CID 6421927) is heptyl 2-oxo-2-(2-phenylethylamino)acetate.
What is the SMILES notation for heptyl 2-oxo-2-(2-phenylethylamino)acetate?
The canonical SMILES for heptyl 2-oxo-2-(2-phenylethylamino)acetate is CCCCCCCOC(=O)C(=O)NCCc1ccccc1.
What is the InChIKey of heptyl 2-oxo-2-(2-phenylethylamino)acetate?
The InChIKey is LMATWFOEQMAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-5-9-14-21-17(20)16(19)18-13-12-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,18,19).
What are the key properties of heptyl 2-oxo-2-(2-phenylethylamino)acetate?
heptyl 2-oxo-2-(2-phenylethylamino)acetate has a molecular weight of 291.39 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-oxo-2-(2-phenylethylamino)acetate is sourced from PubChem (CID 6421927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).