8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one

C17H22N2O3 — CID 5350076

IUPAC8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCCN1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1
InChIInChI=1S/C17H22N2O3/c1-3-18-6-8-19(9-7-18)11-14-15(20)5-4-13-12(2)10-16(21)22-17(13)14/h4-5,10,20H,3,6-9,11H2,1-2H3
InChIKeyYGWOCONBCWJGKZ-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.94
Rot. Bonds3

About 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one

8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 5350076) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID5350076
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCCN1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1
InChIInChI=1S/C17H22N2O3/c1-3-18-6-8-19(9-7-18)11-14-15(20)5-4-13-12(2)10-16(21)22-17(13)14/h4-5,10,20H,3,6-9,11H2,1-2H3
InChIKeyYGWOCONBCWJGKZ-UHFFFAOYSA-N
XLogP1.94
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5391091
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577
7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one
CID 71701378
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5417114
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid
CID 130355789
8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 6920052

Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one (CID 5350076) is 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one is CCN1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1.
What is the InChIKey of 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is YGWOCONBCWJGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-18-6-8-19(9-7-18)11-14-15(20)5-4-13-12(2)10-16(21)22-17(13)14/h4-5,10,20H,3,6-9,11H2,1-2H3.
What are the key properties of 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one?
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 302.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5350076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).