5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid

C23H32N2O5 — CID 135332288

IUPAC5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)O
InChIInChI=1S/C23H32N2O5/c1-3-18-20(25(4-2)16-5-9-28-10-6-16)14-21-19(22(18)23(26)27)13-17(30-21)15-24-7-11-29-12-8-24/h13-14,16H,3-12,15H2,1-2H3,(H,26,27)
InChIKeyDTMKTNCYEMRWEV-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.53
Rot. Bonds7

About 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid

5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid (PubChem CID 135332288) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid
PubChem CID135332288
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)O
InChIInChI=1S/C23H32N2O5/c1-3-18-20(25(4-2)16-5-9-28-10-6-16)14-21-19(22(18)23(26)27)13-17(30-21)15-24-7-11-29-12-8-24/h13-14,16H,3-12,15H2,1-2H3,(H,26,27)
InChIKeyDTMKTNCYEMRWEV-UHFFFAOYSA-N
XLogP3.53
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid?
The IUPAC name of 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid (CID 135332288) is 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid is CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)O.
What is the InChIKey of 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid?
The InChIKey is DTMKTNCYEMRWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-3-18-20(25(4-2)16-5-9-28-10-6-16)14-21-19(22(18)23(26)27)13-17(30-21)15-24-7-11-29-12-8-24/h13-14,16H,3-12,15H2,1-2H3,(H,26,27).
What are the key properties of 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid?
5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 135332288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).