4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one

C18H24N2O2 — CID 667242

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one
SMILESCCN1CCN(Cc2cc(=O)oc3cc(C)cc(C)c23)CC1
InChIInChI=1S/C18H24N2O2/c1-4-19-5-7-20(8-6-19)12-15-11-17(21)22-16-10-13(2)9-14(3)18(15)16/h9-11H,4-8,12H2,1-3H3
InChIKeyWLHYEUXZPBRNTQ-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.55
Rot. Bonds3

About 4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one

4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one (PubChem CID 667242) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one
PubChem CID667242
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one
SMILESCCN1CCN(Cc2cc(=O)oc3cc(C)cc(C)c23)CC1
InChIInChI=1S/C18H24N2O2/c1-4-19-5-7-20(8-6-19)12-15-11-17(21)22-16-10-13(2)9-14(3)18(15)16/h9-11H,4-8,12H2,1-3H3
InChIKeyWLHYEUXZPBRNTQ-UHFFFAOYSA-N
XLogP2.55
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one (CID 667242) is 4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one is CCN1CCN(Cc2cc(=O)oc3cc(C)cc(C)c23)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one?
The InChIKey is WLHYEUXZPBRNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-19-5-7-20(8-6-19)12-15-11-17(21)22-16-10-13(2)9-14(3)18(15)16/h9-11H,4-8,12H2,1-3H3.
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one?
4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one has a molecular weight of 300.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one is sourced from PubChem (CID 667242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).