5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one

C25H28N2O4 — CID 4972083

IUPAC5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one
SMILESCc1cc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C25H28N2O4/c1-16-12-21(25-18(3)14-24(29)31-22(25)13-16)30-15-23(28)27-10-8-26(9-11-27)20-7-5-6-17(2)19(20)4/h5-7,12-14H,8-11,15H2,1-4H3
InChIKeyNKLTWBZLZGVBRT-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.75
Rot. Bonds4

About 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one

5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one (PubChem CID 4972083) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one.

Molecular Properties

Compound Name5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one
PubChem CID4972083
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one
SMILESCc1cc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C25H28N2O4/c1-16-12-21(25-18(3)14-24(29)31-22(25)13-16)30-15-23(28)27-10-8-26(9-11-27)20-7-5-6-17(2)19(20)4/h5-7,12-14H,8-11,15H2,1-4H3
InChIKeyNKLTWBZLZGVBRT-UHFFFAOYSA-N
XLogP3.75
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2709451
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
2-(2,4-dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 1292697
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171387322
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-quinolin-8-yloxyethanone
CID 99838467
2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 17310271
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxy-4-prop-1-enylphenoxy)ethanone
CID 74514826
4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 7643801
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 112791473
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone
CID 19066195
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 9020059

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one?
The IUPAC name of 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one (CID 4972083) is 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one.
What is the SMILES notation for 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one?
The canonical SMILES for 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one is Cc1cc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)c2c(C)cc(=O)oc2c1.
What is the InChIKey of 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one?
The InChIKey is NKLTWBZLZGVBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-12-21(25-18(3)14-24(29)31-22(25)13-16)30-15-23(28)27-10-8-26(9-11-27)20-7-5-6-17(2)19(20)4/h5-7,12-14H,8-11,15H2,1-4H3.
What are the key properties of 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one?
5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one has a molecular weight of 420.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one is sourced from PubChem (CID 4972083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).