[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium

C19H25N2O4+ — CID 9317281

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+](C)CC(=O)NC2CC2)c1O
InChIInChI=1S/C19H24N2O4/c1-4-12-8-14-11(2)7-17(23)25-19(14)15(18(12)24)9-21(3)10-16(22)20-13-5-6-13/h7-8,13,24H,4-6,9-10H2,1-3H3,(H,20,22)/p+1
InChIKeyLSJXEIRWDLTBNA-UHFFFAOYSA-O
MW345.42 g/mol
LogP0.66
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium

[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium (PubChem CID 9317281) has the molecular formula C19H25N2O4+ and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
PubChem CID9317281
Molecular FormulaC19H25N2O4+
Molecular Weight345.42 g/mol
Exact Mass345.18
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+](C)CC(=O)NC2CC2)c1O
InChIInChI=1S/C19H24N2O4/c1-4-12-8-14-11(2)7-17(23)25-19(14)15(18(12)24)9-21(3)10-16(22)20-13-5-6-13/h7-8,13,24H,4-6,9-10H2,1-3H3,(H,20,22)/p+1
InChIKeyLSJXEIRWDLTBNA-UHFFFAOYSA-O
XLogP0.66
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9234514
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
CID 18593591
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938202
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
CID 9281496
6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 102598102
8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride
CID 24835317
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302633
6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 9280566
methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate
CID 110275555
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2571495
[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8767492

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium (CID 9317281) is [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium is CCc1cc2c(C)cc(=O)oc2c(C[NH+](C)CC(=O)NC2CC2)c1O.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium?
The InChIKey is LSJXEIRWDLTBNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N2O4/c1-4-12-8-14-11(2)7-17(23)25-19(14)15(18(12)24)9-21(3)10-16(22)20-13-5-6-13/h7-8,13,24H,4-6,9-10H2,1-3H3,(H,20,22)/p+1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium?
[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium has a molecular weight of 345.42 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium is sourced from PubChem (CID 9317281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).