6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one

C21H23NO3 — CID 9256827

IUPAC6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one
SMILESCc1ccc(OCCNCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C21H23NO3/c1-14-4-6-18(7-5-14)24-9-8-22-13-17-12-21(23)25-20-11-16(3)15(2)10-19(17)20/h4-7,10-12,22H,8-9,13H2,1-3H3
InChIKeyUJOVKBLZEAMQRG-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.89
Rot. Bonds6

About 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one

6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one (PubChem CID 9256827) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one
PubChem CID9256827
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one
SMILESCc1ccc(OCCNCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C21H23NO3/c1-14-4-6-18(7-5-14)24-9-8-22-13-17-12-21(23)25-20-11-16(3)15(2)10-19(17)20/h4-7,10-12,22H,8-9,13H2,1-3H3
InChIKeyUJOVKBLZEAMQRG-UHFFFAOYSA-N
XLogP3.89
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 9436672
6,7-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]chromen-2-one
CID 9256676
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
7-ethyl-4-[(2-phenoxyethylamino)methyl]chromen-2-one
CID 9256149
N-[2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]ethyl]acetamide
CID 9262867
4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
CID 9346800
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569
2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine
CID 18793139
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde
CID 7960443
4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-6,7-dimethylchromen-2-one
CID 9265890

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one (CID 9256827) is 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one is Cc1ccc(OCCNCc2cc(=O)oc3cc(C)c(C)cc23)cc1.
What is the InChIKey of 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one?
The InChIKey is UJOVKBLZEAMQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-4-6-18(7-5-14)24-9-8-22-13-17-12-21(23)25-20-11-16(3)15(2)10-19(17)20/h4-7,10-12,22H,8-9,13H2,1-3H3.
What are the key properties of 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one?
6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one has a molecular weight of 337.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one is sourced from PubChem (CID 9256827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).