[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium

C21H31N2O3+ — CID 8692662

IUPAC[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
SMILESCCN(CC)C(=O)C[NH+](C)Cc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C21H30N2O3/c1-7-23(8-2)20(24)13-22(6)12-16-10-21(25)26-19-9-15(5)17(14(3)4)11-18(16)19/h9-11,14H,7-8,12-13H2,1-6H3/p+1
InChIKeyYLUAEKZACYIOPC-UHFFFAOYSA-O
MW359.49 g/mol
LogP2.11
Rot. Bonds7

About [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium

[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium (PubChem CID 8692662) has the molecular formula C21H31N2O3+ and a molecular weight of 359.49 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
PubChem CID8692662
Molecular FormulaC21H31N2O3+
Molecular Weight359.49 g/mol
Exact Mass359.23
IUPAC Name[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
SMILESCCN(CC)C(=O)C[NH+](C)Cc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C21H30N2O3/c1-7-23(8-2)20(24)13-22(6)12-16-10-21(25)26-19-9-15(5)17(14(3)4)11-18(16)19/h9-11,14H,7-8,12-13H2,1-6H3/p+1
InChIKeyYLUAEKZACYIOPC-UHFFFAOYSA-O
XLogP2.11
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylamino)-2-oxoethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8692632
[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 8692628
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
CID 4261789
4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 51112683
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2463919

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium?
The IUPAC name of [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium (CID 8692662) is [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium is CCN(CC)C(=O)C[NH+](C)Cc1cc(=O)oc2cc(C)c(C(C)C)cc12.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium?
The InChIKey is YLUAEKZACYIOPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O3/c1-7-23(8-2)20(24)13-22(6)12-16-10-21(25)26-19-9-15(5)17(14(3)4)11-18(16)19/h9-11,14H,7-8,12-13H2,1-6H3/p+1.
What are the key properties of [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium?
[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium has a molecular weight of 359.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium is sourced from PubChem (CID 8692662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).