4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one

C17H23N3O2 — CID 155268009

IUPAC4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCNCCc1cc(=O)oc2cc(N3CCN(C)CC3)ccc12
InChIInChI=1S/C17H23N3O2/c1-18-6-5-13-11-17(21)22-16-12-14(3-4-15(13)16)20-9-7-19(2)8-10-20/h3-4,11-12,18H,5-10H2,1-2H3
InChIKeyHMBXCRNOXKVJNY-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.31
Rot. Bonds4

About 4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one

4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one (PubChem CID 155268009) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one
PubChem CID155268009
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCNCCc1cc(=O)oc2cc(N3CCN(C)CC3)ccc12
InChIInChI=1S/C17H23N3O2/c1-18-6-5-13-11-17(21)22-16-12-14(3-4-15(13)16)20-9-7-19(2)8-10-20/h3-4,11-12,18H,5-10H2,1-2H3
InChIKeyHMBXCRNOXKVJNY-UHFFFAOYSA-N
XLogP1.31
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.31
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-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one (CID 155268009) is 4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one is CNCCc1cc(=O)oc2cc(N3CCN(C)CC3)ccc12.
What is the InChIKey of 4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one?
The InChIKey is HMBXCRNOXKVJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-18-6-5-13-11-17(21)22-16-12-14(3-4-15(13)16)20-9-7-19(2)8-10-20/h3-4,11-12,18H,5-10H2,1-2H3.
What are the key properties of 4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one?
4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one has a molecular weight of 301.39 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 155268009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).