methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate

C19H25NO5 — CID 3646368

IUPACmethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(OC)c1
InChIInChI=1S/C19H25NO5/c1-23-17-12-15(19(22)24-2)8-9-16(17)25-13-18(21)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,20,21)
InChIKeyWJUMBTRQZUBPDI-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.87
Rot. Bonds8

About methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate

methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 3646368) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate
PubChem CID3646368
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namemethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(OC)c1
InChIInChI=1S/C19H25NO5/c1-23-17-12-15(19(22)24-2)8-9-16(17)25-13-18(21)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,20,21)
InChIKeyWJUMBTRQZUBPDI-UHFFFAOYSA-N
XLogP2.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate (CID 3646368) is methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate is COC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(OC)c1.
What is the InChIKey of methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is WJUMBTRQZUBPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-23-17-12-15(19(22)24-2)8-9-16(17)25-13-18(21)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate?
methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 347.41 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 3646368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).