[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

C22H21NO5 — CID 7785504

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H21NO5/c1-15(2)23(13-16-8-4-3-5-9-16)20(24)14-27-21(25)18-12-17-10-6-7-11-19(17)28-22(18)26/h3-12,15H,13-14H2,1-2H3
InChIKeyUWFYTNPATBGWBX-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.39
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 7785504) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID7785504
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H21NO5/c1-15(2)23(13-16-8-4-3-5-9-16)20(24)14-27-21(25)18-12-17-10-6-7-11-19(17)28-22(18)26/h3-12,15H,13-14H2,1-2H3
InChIKeyUWFYTNPATBGWBX-UHFFFAOYSA-N
XLogP3.39
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2356268
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate
CID 102057036
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404716
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620401
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 2630730
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 6557653

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 7785504) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is UWFYTNPATBGWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-15(2)23(13-16-8-4-3-5-9-16)20(24)14-27-21(25)18-12-17-10-6-7-11-19(17)28-22(18)26/h3-12,15H,13-14H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7785504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).