ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate

C23H26N2O5 — CID 129048860

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCNc1ccc2cccc3c2c1C(=O)C=C3)CC(=O)OCC
InChIInChI=1S/C23H26N2O5/c1-3-29-20(27)14-25(15-21(28)30-4-2)13-12-24-18-10-8-16-6-5-7-17-9-11-19(26)23(18)22(16)17/h5-11,24H,3-4,12-15H2,1-2H3
InChIKeyHJZWFJZRBFFIBL-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.89
Rot. Bonds10

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate (PubChem CID 129048860) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate
PubChem CID129048860
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCNc1ccc2cccc3c2c1C(=O)C=C3)CC(=O)OCC
InChIInChI=1S/C23H26N2O5/c1-3-29-20(27)14-25(15-21(28)30-4-2)13-12-24-18-10-8-16-6-5-7-17-9-11-19(26)23(18)22(16)17/h5-11,24H,3-4,12-15H2,1-2H3
InChIKeyHJZWFJZRBFFIBL-UHFFFAOYSA-N
XLogP2.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate (CID 129048860) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate is CCOC(=O)CN(CCNc1ccc2cccc3c2c1C(=O)C=C3)CC(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate?
The InChIKey is HJZWFJZRBFFIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-29-20(27)14-25(15-21(28)30-4-2)13-12-24-18-10-8-16-6-5-7-17-9-11-19(26)23(18)22(16)17/h5-11,24H,3-4,12-15H2,1-2H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate has a molecular weight of 410.47 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(9-oxophenalen-1-yl)amino]ethyl]amino]acetate is sourced from PubChem (CID 129048860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).