4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one

C20H21NO3 — CID 9346800

IUPAC4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
SMILESCOc1ccc(C)cc1NCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C20H21NO3/c1-12-5-6-18(23-4)17(7-12)21-11-15-10-20(22)24-19-9-14(3)13(2)8-16(15)19/h5-10,21H,11H2,1-4H3
InChIKeyYZRODIFLAJHGDJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.34
Rot. Bonds4

About 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one

4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one (PubChem CID 9346800) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
PubChem CID9346800
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
SMILESCOc1ccc(C)cc1NCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C20H21NO3/c1-12-5-6-18(23-4)17(7-12)21-11-15-10-20(22)24-19-9-14(3)13(2)8-16(15)19/h5-10,21H,11H2,1-4H3
InChIKeyYZRODIFLAJHGDJ-UHFFFAOYSA-N
XLogP4.34
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one
CID 112800294
6,7-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]chromen-2-one
CID 9256676
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 7516697
7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one
CID 78795243
4-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 84897970
6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one
CID 9256827
4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one
CID 112804433
4-[(5-chloro-2-methoxyanilino)methyl]-7,8-dimethylchromen-2-one
CID 9346165
N-[(2-fluoro-5-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 103818113
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
CID 9347596

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one (CID 9346800) is 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one is COc1ccc(C)cc1NCc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one?
The InChIKey is YZRODIFLAJHGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-12-5-6-18(23-4)17(7-12)21-11-15-10-20(22)24-19-9-14(3)13(2)8-16(15)19/h5-10,21H,11H2,1-4H3.
What are the key properties of 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one?
4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one has a molecular weight of 323.39 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 9346800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).