methyl 8-oxo-8-(2-phenylethylamino)octanoate

C17H25NO3 — CID 42600200

IUPACmethyl 8-oxo-8-(2-phenylethylamino)octanoate
SMILESCOC(=O)CCCCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-21-17(20)12-8-3-2-7-11-16(19)18-14-13-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,18,19)
InChIKeyVGICGPPURDSCBQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.86
Rot. Bonds10

About methyl 8-oxo-8-(2-phenylethylamino)octanoate

methyl 8-oxo-8-(2-phenylethylamino)octanoate (PubChem CID 42600200) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 8-oxo-8-(2-phenylethylamino)octanoate.

Molecular Properties

Compound Namemethyl 8-oxo-8-(2-phenylethylamino)octanoate
PubChem CID42600200
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 8-oxo-8-(2-phenylethylamino)octanoate
SMILESCOC(=O)CCCCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-21-17(20)12-8-3-2-7-11-16(19)18-14-13-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,18,19)
InChIKeyVGICGPPURDSCBQ-UHFFFAOYSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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'}

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Related Compounds

methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
N-(2-phenylethyl)-4-trimethoxysilylbutanamide
CID 174613430
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
6-chloro-N-(2-phenylethyl)hexanamide
CID 154710700
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
N-(2-phenylethyl)undec-10-enamide
CID 3930064
methyl 6-[3-(2-hydroxyphenyl)propanoylamino]hexanoate
CID 43423411
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 21282395

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-8-(2-phenylethylamino)octanoate?
The IUPAC name of methyl 8-oxo-8-(2-phenylethylamino)octanoate (CID 42600200) is methyl 8-oxo-8-(2-phenylethylamino)octanoate.
What is the SMILES notation for methyl 8-oxo-8-(2-phenylethylamino)octanoate?
The canonical SMILES for methyl 8-oxo-8-(2-phenylethylamino)octanoate is COC(=O)CCCCCCC(=O)NCCc1ccccc1.
What is the InChIKey of methyl 8-oxo-8-(2-phenylethylamino)octanoate?
The InChIKey is VGICGPPURDSCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-21-17(20)12-8-3-2-7-11-16(19)18-14-13-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,18,19).
What are the key properties of methyl 8-oxo-8-(2-phenylethylamino)octanoate?
methyl 8-oxo-8-(2-phenylethylamino)octanoate has a molecular weight of 291.39 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-8-(2-phenylethylamino)octanoate is sourced from PubChem (CID 42600200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).