[3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate

C22H30N2O6 — CID 146955476

IUPAC[3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)ONCCCOC(=O)C(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C22H30N2O6/c1-6-24(7-2)16-10-9-15-13-17(19(25)29-18(15)14-16)20(26)30-23-11-8-12-28-21(27)22(3,4)5/h9-10,13-14,23H,6-8,11-12H2,1-5H3
InChIKeyAJNWMYYDFNBSQI-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.28
Rot. Bonds9

About [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate

[3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate (PubChem CID 146955476) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate
PubChem CID146955476
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name[3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)ONCCCOC(=O)C(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C22H30N2O6/c1-6-24(7-2)16-10-9-15-13-17(19(25)29-18(15)14-16)20(26)30-23-11-8-12-28-21(27)22(3,4)5/h9-10,13-14,23H,6-8,11-12H2,1-5H3
InChIKeyAJNWMYYDFNBSQI-UHFFFAOYSA-N
XLogP3.28
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid
CID 87184011
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 123776814
7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
CID 162539974
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane
CID 142122971
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate?
The IUPAC name of [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate (CID 146955476) is [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate?
The canonical SMILES for [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate is CCN(CC)c1ccc2cc(C(=O)ONCCCOC(=O)C(C)(C)C)c(=O)oc2c1.
What is the InChIKey of [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate?
The InChIKey is AJNWMYYDFNBSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-6-24(7-2)16-10-9-15-13-17(19(25)29-18(15)14-16)20(26)30-23-11-8-12-28-21(27)22(3,4)5/h9-10,13-14,23H,6-8,11-12H2,1-5H3.
What are the key properties of [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate?
[3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 146955476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).