6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one

C16H21NO3 — CID 7198680

IUPAC6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN(CC)CCO)c2c1
InChIInChI=1S/C16H21NO3/c1-3-12-5-6-15-14(9-12)13(10-16(19)20-15)11-17(4-2)7-8-18/h5-6,9-10,18H,3-4,7-8,11H2,1-2H3
InChIKeyKDLOCOLWQYQZPN-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.17
Rot. Bonds6

About 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one

6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one (PubChem CID 7198680) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one
PubChem CID7198680
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN(CC)CCO)c2c1
InChIInChI=1S/C16H21NO3/c1-3-12-5-6-15-14(9-12)13(10-16(19)20-15)11-17(4-2)7-8-18/h5-6,9-10,18H,3-4,7-8,11H2,1-2H3
InChIKeyKDLOCOLWQYQZPN-UHFFFAOYSA-N
XLogP2.17
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
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 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one?
The IUPAC name of 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one (CID 7198680) is 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one is CCc1ccc2oc(=O)cc(CN(CC)CCO)c2c1.
What is the InChIKey of 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one?
The InChIKey is KDLOCOLWQYQZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-12-5-6-15-14(9-12)13(10-16(19)20-15)11-17(4-2)7-8-18/h5-6,9-10,18H,3-4,7-8,11H2,1-2H3.
What are the key properties of 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one?
6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one is sourced from PubChem (CID 7198680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).