[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate

C20H20N2O5 — CID 17397287

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NC2CCOc3ccccc32)c1
InChIInChI=1S/C20H20N2O5/c1-13(23)21-15-6-4-5-14(11-15)20(25)27-12-19(24)22-17-9-10-26-18-8-3-2-7-16(17)18/h2-8,11,17H,9-10,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyVLVRNTKYYUVBJT-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.44
Rot. Bonds5

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 17397287) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
PubChem CID17397287
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NC2CCOc3ccccc32)c1
InChIInChI=1S/C20H20N2O5/c1-13(23)21-15-6-4-5-14(11-15)20(25)27-12-19(24)22-17-9-10-26-18-8-3-2-7-16(17)18/h2-8,11,17H,9-10,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyVLVRNTKYYUVBJT-UHFFFAOYSA-N
XLogP2.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-acetylphenoxy)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 17448836
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-(cycloheptylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 4829050
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517172
3,5-diacetamido-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 39952245
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 46607879
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 46608033
[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 34430971
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate
CID 8820968
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate (CID 17397287) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)NC2CCOc3ccccc32)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is VLVRNTKYYUVBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13(23)21-15-6-4-5-14(11-15)20(25)27-12-19(24)22-17-9-10-26-18-8-3-2-7-16(17)18/h2-8,11,17H,9-10,12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 368.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 17397287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).