ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C20H31NO4 — CID 21289475

IUPACethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CCCC2CNCC(OCC)OCC
InChIInChI=1S/C20H31NO4/c1-4-23-19(24-5-2)14-21-13-17-9-7-8-15-12-16(10-11-18(15)17)20(22)25-6-3/h10-12,17,19,21H,4-9,13-14H2,1-3H3
InChIKeySYFAQZNXOPHMST-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.27
Rot. Bonds10

About ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 21289475) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID21289475
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CCCC2CNCC(OCC)OCC
InChIInChI=1S/C20H31NO4/c1-4-23-19(24-5-2)14-21-13-17-9-7-8-15-12-16(10-11-18(15)17)20(22)25-6-3/h10-12,17,19,21H,4-9,13-14H2,1-3H3
InChIKeySYFAQZNXOPHMST-UHFFFAOYSA-N
XLogP3.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 21289475) is ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CCOC(=O)c1ccc2c(c1)CCCC2CNCC(OCC)OCC.
What is the InChIKey of ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is SYFAQZNXOPHMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-23-19(24-5-2)14-21-13-17-9-7-8-15-12-16(10-11-18(15)17)20(22)25-6-3/h10-12,17,19,21H,4-9,13-14H2,1-3H3.
What are the key properties of ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2-diethoxyethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 21289475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).