diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride

C16H21ClN2O4 — CID 54689805

IUPACdiethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride
SMILESCC[NH+](CC)CCNC(=O)c1c(O)c2ccccc2oc1=O.[Cl-]
InChIInChI=1S/C16H20N2O4.ClH/c1-3-18(4-2)10-9-17-15(20)13-14(19)11-7-5-6-8-12(11)22-16(13)21;/h5-8,19H,3-4,9-10H2,1-2H3,(H,17,20);1H
InChIKeyXTRBYRXCMNZUOF-UHFFFAOYSA-N
MW340.81 g/mol
LogP-2.84
Rot. Bonds6

About diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride

diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride (PubChem CID 54689805) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride
PubChem CID54689805
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Namediethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride
SMILESCC[NH+](CC)CCNC(=O)c1c(O)c2ccccc2oc1=O.[Cl-]
InChIInChI=1S/C16H20N2O4.ClH/c1-3-18(4-2)10-9-17-15(20)13-14(19)11-7-5-6-8-12(11)22-16(13)21;/h5-8,19H,3-4,9-10H2,1-2H3,(H,17,20);1H
InChIKeyXTRBYRXCMNZUOF-UHFFFAOYSA-N
XLogP-2.84
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 5-2.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride?
The IUPAC name of diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride (CID 54689805) is diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride is CC[NH+](CC)CCNC(=O)c1c(O)c2ccccc2oc1=O.[Cl-].
What is the InChIKey of diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride?
The InChIKey is XTRBYRXCMNZUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4.ClH/c1-3-18(4-2)10-9-17-15(20)13-14(19)11-7-5-6-8-12(11)22-16(13)21;/h5-8,19H,3-4,9-10H2,1-2H3,(H,17,20);1H.
What are the key properties of diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride?
diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride has a molecular weight of 340.81 g/mol, XLogP of -2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(4-hydroxy-2-oxochromene-3-carbonyl)amino]ethyl]azanium chloride is sourced from PubChem (CID 54689805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).