[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate

C18H27NO5 — CID 55404179

IUPAC[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCCCCCNC(=O)COC(=O)CCc1cccc(OC)c1OC
InChIInChI=1S/C18H27NO5/c1-4-5-6-12-19-16(20)13-24-17(21)11-10-14-8-7-9-15(22-2)18(14)23-3/h7-9H,4-6,10-13H2,1-3H3,(H,19,20)
InChIKeyVPIJQAXCPBMSEJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.49
Rot. Bonds11

About [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate

[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 55404179) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID55404179
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCCCCCNC(=O)COC(=O)CCc1cccc(OC)c1OC
InChIInChI=1S/C18H27NO5/c1-4-5-6-12-19-16(20)13-24-17(21)11-10-14-8-7-9-15(22-2)18(14)23-3/h7-9H,4-6,10-13H2,1-3H3,(H,19,20)
InChIKeyVPIJQAXCPBMSEJ-UHFFFAOYSA-N
XLogP2.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55404199
2-hydroxyethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563336
N-heptyl-2-(2-methoxyphenyl)acetamide
CID 3375995
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368789
[2-oxo-2-(pentylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 55402588
N-hexyl-2-(2-methoxyphenoxy)acetamide
CID 19169780
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524322
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111045824
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368657
[2-(butylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414209
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 7958312

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate (CID 55404179) is [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate is CCCCCNC(=O)COC(=O)CCc1cccc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is VPIJQAXCPBMSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-4-5-6-12-19-16(20)13-24-17(21)11-10-14-8-7-9-15(22-2)18(14)23-3/h7-9H,4-6,10-13H2,1-3H3,(H,19,20).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate?
[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 337.42 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55404179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).