methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate

C17H25NO5 — CID 126507881

IUPACmethyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
SMILESCCNc1ccc(C(=O)OC)cc1OCCOC1CCCCO1
InChIInChI=1S/C17H25NO5/c1-3-18-14-8-7-13(17(19)20-2)12-15(14)21-10-11-23-16-6-4-5-9-22-16/h7-8,12,16,18H,3-6,9-11H2,1-2H3
InChIKeyRTQROOMYCYRNTE-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.83
Rot. Bonds8

About methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate

methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate (PubChem CID 126507881) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
PubChem CID126507881
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namemethyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
SMILESCCNc1ccc(C(=O)OC)cc1OCCOC1CCCCO1
InChIInChI=1S/C17H25NO5/c1-3-18-14-8-7-13(17(19)20-2)12-15(14)21-10-11-23-16-6-4-5-9-22-16/h7-8,12,16,18H,3-6,9-11H2,1-2H3
InChIKeyRTQROOMYCYRNTE-UHFFFAOYSA-N
XLogP2.83
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
CID 72616107
methyl 2-[2-(oxan-2-yloxy)ethyl]-1H-indole-5-carboxylate
CID 66670956
methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 159447558
methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
CID 122582493
methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate
CID 171801666
methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate
CID 10677722
ethyl 2-[5-amino-2-[2-(oxan-2-yloxy)ethoxy]phenoxy]acetate
CID 59442440
methyl 4-amino-3-(2-cyclopentylethoxy)benzoate
CID 114191521
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693

Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
The IUPAC name of methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate (CID 126507881) is methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate.
What is the SMILES notation for methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
The canonical SMILES for methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate is CCNc1ccc(C(=O)OC)cc1OCCOC1CCCCO1.
What is the InChIKey of methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
The InChIKey is RTQROOMYCYRNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-18-14-8-7-13(17(19)20-2)12-15(14)21-10-11-23-16-6-4-5-9-22-16/h7-8,12,16,18H,3-6,9-11H2,1-2H3.
What are the key properties of methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate has a molecular weight of 323.39 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate is sourced from PubChem (CID 126507881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).