[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium

C19H27N2O3+ — CID 8692628

IUPAC[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C19H26N2O3/c1-6-21(7-2)17(22)12-20(5)11-15-10-18(23)24-19-14(4)13(3)8-9-16(15)19/h8-10H,6-7,11-12H2,1-5H3/p+1
InChIKeySWTRGQMDIUPCPG-UHFFFAOYSA-O
MW331.44 g/mol
LogP1.29
Rot. Bonds6

About [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium

[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 8692628) has the molecular formula C19H27N2O3+ and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID8692628
Molecular FormulaC19H27N2O3+
Molecular Weight331.44 g/mol
Exact Mass331.20
IUPAC Name[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C19H26N2O3/c1-6-21(7-2)17(22)12-20(5)11-15-10-18(23)24-19-14(4)13(3)8-9-16(15)19/h8-10H,6-7,11-12H2,1-5H3/p+1
InChIKeySWTRGQMDIUPCPG-UHFFFAOYSA-O
XLogP1.29
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.29
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302633
[2-(diethylamino)-2-oxoethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8692632
[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 8692662
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
CID 8516925
(2,4-dimethoxyphenyl)methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 2689355
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 9038230
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium
CID 8841537
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 16554670

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium (CID 8692628) is [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium is CCN(CC)C(=O)C[NH+](C)Cc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is SWTRGQMDIUPCPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O3/c1-6-21(7-2)17(22)12-20(5)11-15-10-18(23)24-19-14(4)13(3)8-9-16(15)19/h8-10H,6-7,11-12H2,1-5H3/p+1.
What are the key properties of [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium?
[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 331.44 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 8692628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).