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

C19H27N2O4+ — CID 8767492

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1cc2c(C[NH+](C)CC(=O)NC(C)(C)C)cc(=O)oc2cc1O
InChIInChI=1S/C19H26N2O4/c1-6-12-7-14-13(8-18(24)25-16(14)9-15(12)22)10-21(5)11-17(23)20-19(2,3)4/h7-9,22H,6,10-11H2,1-5H3,(H,20,23)/p+1
InChIKeyDQRCQNNMIJBQMD-UHFFFAOYSA-O
MW347.44 g/mol
LogP0.99
Rot. Bonds5

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

[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 8767492) has the molecular formula C19H27N2O4+ and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID8767492
Molecular FormulaC19H27N2O4+
Molecular Weight347.44 g/mol
Exact Mass347.20
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1cc2c(C[NH+](C)CC(=O)NC(C)(C)C)cc(=O)oc2cc1O
InChIInChI=1S/C19H26N2O4/c1-6-12-7-14-13(8-18(24)25-16(14)9-15(12)22)10-21(5)11-17(23)20-19(2,3)4/h7-9,22H,6,10-11H2,1-5H3,(H,20,23)/p+1
InChIKeyDQRCQNNMIJBQMD-UHFFFAOYSA-O
XLogP0.99
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(furan-2-ylmethyl)-methylazanium
CID 9332772
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-ethyl-7-hydroxy-4-[[[(2R)-3-methylbutan-2-yl]amino]methyl]chromen-2-one
CID 8744144
6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 86977980
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 9264316
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one
CID 9346652

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium (CID 8767492) is [2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium is CCc1cc2c(C[NH+](C)CC(=O)NC(C)(C)C)cc(=O)oc2cc1O.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is DQRCQNNMIJBQMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O4/c1-6-12-7-14-13(8-18(24)25-16(14)9-15(12)22)10-21(5)11-17(23)20-19(2,3)4/h7-9,22H,6,10-11H2,1-5H3,(H,20,23)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 347.44 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 8767492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).