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

C20H17NO5 — CID 2356268

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H17NO5/c1-21(12-14-7-3-2-4-8-14)18(22)13-25-19(23)16-11-15-9-5-6-10-17(15)26-20(16)24/h2-11H,12-13H2,1H3
InChIKeyRZBICZQBCNMOIB-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.61
Rot. Bonds5

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

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 2356268) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID2356268
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H17NO5/c1-21(12-14-7-3-2-4-8-14)18(22)13-25-19(23)16-11-15-9-5-6-10-17(15)26-20(16)24/h2-11H,12-13H2,1H3
InChIKeyRZBICZQBCNMOIB-UHFFFAOYSA-N
XLogP2.61
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.61
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(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785504
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate
CID 102057036
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate
CID 7785455
N-methyl-N-(naphthalen-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 18115026
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
N-[(3-chlorophenyl)methyl]-N-methyl-2-oxochromene-3-carboxamide
CID 18112537
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785476
N',N'-dibenzyl-2-oxochromene-3-carbohydrazide
CID 9293863
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 2356268) is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is CN(Cc1ccccc1)C(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is RZBICZQBCNMOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-21(12-14-7-3-2-4-8-14)18(22)13-25-19(23)16-11-15-9-5-6-10-17(15)26-20(16)24/h2-11H,12-13H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2356268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).