4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

C18H24N2O3 — CID 2027474

IUPAC4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(CCO)CC3)cc(=O)oc2c1C
InChIInChI=1S/C18H24N2O3/c1-13-3-4-16-15(11-17(22)23-18(16)14(13)2)12-20-7-5-19(6-8-20)9-10-21/h3-4,11,21H,5-10,12H2,1-2H3
InChIKeyWUYMVPQVSJNPMM-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.52
Rot. Bonds4

About 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 2027474) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID2027474
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(CCO)CC3)cc(=O)oc2c1C
InChIInChI=1S/C18H24N2O3/c1-13-3-4-16-15(11-17(22)23-18(16)14(13)2)12-20-7-5-19(6-8-20)9-10-21/h3-4,11,21H,5-10,12H2,1-2H3
InChIKeyWUYMVPQVSJNPMM-UHFFFAOYSA-N
XLogP1.52
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 2027474) is 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCN(CCO)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is WUYMVPQVSJNPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13-3-4-16-15(11-17(22)23-18(16)14(13)2)12-20-7-5-19(6-8-20)9-10-21/h3-4,11,21H,5-10,12H2,1-2H3.
What are the key properties of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 316.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2027474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).