[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

C17H17N2O3+ — CID 8772091

IUPAC[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESCNC(=O)C[NH2+]Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C17H16N2O3/c1-18-15(20)10-19-9-12-8-16(21)22-14-7-6-11-4-2-3-5-13(11)17(12)14/h2-8,19H,9-10H2,1H3,(H,18,20)/p+1
InChIKeyQVAQAXRUMFVBPB-UHFFFAOYSA-O
MW297.33 g/mol
LogP0.76
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (PubChem CID 8772091) has the molecular formula C17H17N2O3+ and a molecular weight of 297.33 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
PubChem CID8772091
Molecular FormulaC17H17N2O3+
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESCNC(=O)C[NH2+]Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C17H16N2O3/c1-18-15(20)10-19-9-12-8-16(21)22-14-7-6-11-4-2-3-5-13(11)17(12)14/h2-8,19H,9-10H2,1H3,(H,18,20)/p+1
InChIKeyQVAQAXRUMFVBPB-UHFFFAOYSA-O
XLogP0.76
TPSA75.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
CID 9265625
2-(2-fluorophenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9258156
[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8919746
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9256464
1-[(4-hydroxyanilino)methyl]benzo[f]chromen-3-one
CID 11347662
[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
CID 9263009
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
CID 9262893
N-cyclopropyl-2-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]acetamide
CID 9053294
2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9265900

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The IUPAC name of [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (CID 8772091) is [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The canonical SMILES for [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is CNC(=O)C[NH2+]Cc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The InChIKey is QVAQAXRUMFVBPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N2O3/c1-18-15(20)10-19-9-12-8-16(21)22-14-7-6-11-4-2-3-5-13(11)17(12)14/h2-8,19H,9-10H2,1H3,(H,18,20)/p+1.
What are the key properties of [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium has a molecular weight of 297.33 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is sourced from PubChem (CID 8772091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).