4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one

C22H23NO4 — CID 154876801

IUPAC4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN(Cc3ccccc3)C3COC3)cc(=O)oc2cc1O
InChIInChI=1S/C22H23NO4/c1-2-16-8-19-17(9-22(25)27-21(19)10-20(16)24)12-23(18-13-26-14-18)11-15-6-4-3-5-7-15/h3-10,18,24H,2,11-14H2,1H3
InChIKeyWJBONTPSIHLPCD-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.46
Rot. Bonds6

About 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one

4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 154876801) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID154876801
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN(Cc3ccccc3)C3COC3)cc(=O)oc2cc1O
InChIInChI=1S/C22H23NO4/c1-2-16-8-19-17(9-22(25)27-21(19)10-20(16)24)12-23(18-13-26-14-18)11-15-6-4-3-5-7-15/h3-10,18,24H,2,11-14H2,1H3
InChIKeyWJBONTPSIHLPCD-UHFFFAOYSA-N
XLogP3.46
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one (CID 154876801) is 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CN(Cc3ccccc3)C3COC3)cc(=O)oc2cc1O.
What is the InChIKey of 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is WJBONTPSIHLPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-16-8-19-17(9-22(25)27-21(19)10-20(16)24)12-23(18-13-26-14-18)11-15-6-4-3-5-7-15/h3-10,18,24H,2,11-14H2,1H3.
What are the key properties of 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one?
4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 365.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 154876801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).