(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium

C24H29N2O3+ — CID 9038230

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1C)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C24H28N2O3/c1-5-12-26(15-22(27)25-21-9-7-6-8-17(21)3)14-19-13-23(28)29-24-18(4)16(2)10-11-20(19)24/h6-11,13H,5,12,14-15H2,1-4H3,(H,25,27)/p+1
InChIKeyFLNBNQWZNSTBBE-UHFFFAOYSA-O
MW393.51 g/mol
LogP3.15
Rot. Bonds7

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

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium (PubChem CID 9038230) has the molecular formula C24H29N2O3+ and a molecular weight of 393.51 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
PubChem CID9038230
Molecular FormulaC24H29N2O3+
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1C)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C24H28N2O3/c1-5-12-26(15-22(27)25-21-9-7-6-8-17(21)3)14-19-13-23(28)29-24-18(4)16(2)10-11-20(19)24/h6-11,13H,5,12,14-15H2,1-4H3,(H,25,27)/p+1
InChIKeyFLNBNQWZNSTBBE-UHFFFAOYSA-O
XLogP3.15
TPSA63.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
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
(5-acetyl-2-methoxyphenyl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 8810019
[2-(2-methylanilino)-2-oxoethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-propylazanium
CID 2161355
(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium
CID 8841537
[2-(2-methylanilino)-2-oxoethyl]-[2-(3-methylbutylamino)-2-oxoethyl]-propylazanium
CID 8810025
[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 8692628
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
CID 34068677
[2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-propylazanium
CID 9038856
[2-(cyclohexylmethylamino)-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 8809985
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(furan-2-carbonylamino)benzoate
CID 7841115
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 9039158
3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium (CID 9038230) is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccccc1C)Cc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
The InChIKey is FLNBNQWZNSTBBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2O3/c1-5-12-26(15-22(27)25-21-9-7-6-8-17(21)3)14-19-13-23(28)29-24-18(4)16(2)10-11-20(19)24/h6-11,13H,5,12,14-15H2,1-4H3,(H,25,27)/p+1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium has a molecular weight of 393.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium is sourced from PubChem (CID 9038230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).