[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

C21H20N2O4 — CID 46638794

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1COc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H20N2O4/c22-11-6-12-23(18-8-2-1-3-9-18)20(24)15-27-21(25)17-13-16-7-4-5-10-19(16)26-14-17/h1-5,7-10,17H,6,12-15H2
InChIKeyAMZKXUHLUUTTFI-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.73
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46638794) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46638794
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1COc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H20N2O4/c22-11-6-12-23(18-8-2-1-3-9-18)20(24)15-27-21(25)17-13-16-7-4-5-10-19(16)26-14-17/h1-5,7-10,17H,6,12-15H2
InChIKeyAMZKXUHLUUTTFI-UHFFFAOYSA-N
XLogP2.73
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642753
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 2338179
(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 42920781
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24982035
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639086
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4073108
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381686
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 7958845
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525645
N-(3-cyanopropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63589285

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46638794) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate is N#CCCN(C(=O)COC(=O)C1COc2ccccc2C1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is AMZKXUHLUUTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c22-11-6-12-23(18-8-2-1-3-9-18)20(24)15-27-21(25)17-13-16-7-4-5-10-19(16)26-14-17/h1-5,7-10,17H,6,12-15H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46638794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).