4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one

C17H23NO4 — CID 111436393

IUPAC4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one
SMILESCOCCN(CCO)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C17H23NO4/c1-12-8-15-14(11-18(4-6-19)5-7-21-3)10-17(20)22-16(15)9-13(12)2/h8-10,19H,4-7,11H2,1-3H3
InChIKeySDFCEQLZDRBURX-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.85
Rot. Bonds7

About 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one

4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 111436393) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one
PubChem CID111436393
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one
SMILESCOCCN(CCO)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C17H23NO4/c1-12-8-15-14(11-18(4-6-19)5-7-21-3)10-17(20)22-16(15)9-13(12)2/h8-10,19H,4-7,11H2,1-3H3
InChIKeySDFCEQLZDRBURX-UHFFFAOYSA-N
XLogP1.85
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.85
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

4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111436402
4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
CID 60691685
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one
CID 7198680
2-[(6,7-dimethyl-2-oxochromen-4-yl)methyl-propylamino]-N-(2-methoxyphenyl)acetamide
CID 9168558
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]ethanol
CID 115613643
4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
4-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-6,8-dimethylchromen-2-one
CID 46269058
2-[2-methoxyethyl(naphthalen-1-ylmethyl)amino]ethanol
CID 111103161

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one (CID 111436393) is 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one is COCCN(CCO)Cc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is SDFCEQLZDRBURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-8-15-14(11-18(4-6-19)5-7-21-3)10-17(20)22-16(15)9-13(12)2/h8-10,19H,4-7,11H2,1-3H3.
What are the key properties of 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one?
4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 305.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 111436393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).