3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one

C21H29N3O4 — CID 67716181

IUPAC3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one
SMILESCN1CCN(CCOc2c(CN3CCOCC3)oc3ccccc3c2=O)CC1
InChIInChI=1S/C21H29N3O4/c1-22-6-8-23(9-7-22)12-15-27-21-19(16-24-10-13-26-14-11-24)28-18-5-3-2-4-17(18)20(21)25/h2-5H,6-16H2,1H3
InChIKeyPHPIWGYRCKJICX-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.25
Rot. Bonds6

About 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one

3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one (PubChem CID 67716181) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one
PubChem CID67716181
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one
SMILESCN1CCN(CCOc2c(CN3CCOCC3)oc3ccccc3c2=O)CC1
InChIInChI=1S/C21H29N3O4/c1-22-6-8-23(9-7-22)12-15-27-21-19(16-24-10-13-26-14-11-24)28-18-5-3-2-4-17(18)20(21)25/h2-5H,6-16H2,1H3
InChIKeyPHPIWGYRCKJICX-UHFFFAOYSA-N
XLogP1.25
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one (CID 67716181) is 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one is CN1CCN(CCOc2c(CN3CCOCC3)oc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one?
The InChIKey is PHPIWGYRCKJICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-22-6-8-23(9-7-22)12-15-27-21-19(16-24-10-13-26-14-11-24)28-18-5-3-2-4-17(18)20(21)25/h2-5H,6-16H2,1H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one?
3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one has a molecular weight of 387.48 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 67716181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).