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

C18H17ClN2O4 — CID 24531312

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCC(=O)NC1CCOc2ccccc21
InChIInChI=1S/C18H17ClN2O4/c19-13-6-3-5-12(17(13)20)18(23)25-10-16(22)21-14-8-9-24-15-7-2-1-4-11(14)15/h1-7,14H,8-10,20H2,(H,21,22)
InChIKeyDGNGEPCWGRLDQE-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.72
Rot. Bonds4

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

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate (PubChem CID 24531312) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
PubChem CID24531312
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCC(=O)NC1CCOc2ccccc21
InChIInChI=1S/C18H17ClN2O4/c19-13-6-3-5-12(17(13)20)18(23)25-10-16(22)21-14-8-9-24-15-7-2-1-4-11(14)15/h1-7,14H,8-10,20H2,(H,21,22)
InChIKeyDGNGEPCWGRLDQE-UHFFFAOYSA-N
XLogP2.72
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 46828533
2-(2,3-dichlorophenoxy)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 46829045
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46608510
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 46607391
2-chloro-N-[3-(3,4-dihydro-2H-chromen-4-ylamino)-3-oxopropyl]benzamide
CID 17468818
2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate
CID 115547763
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
2-(3,4-dichlorophenoxy)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 46828800
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 34665743
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46684051
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670947

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate (CID 24531312) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate is Nc1c(Cl)cccc1C(=O)OCC(=O)NC1CCOc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate?
The InChIKey is DGNGEPCWGRLDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-13-6-3-5-12(17(13)20)18(23)25-10-16(22)21-14-8-9-24-15-7-2-1-4-11(14)15/h1-7,14H,8-10,20H2,(H,21,22).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate has a molecular weight of 360.80 g/mol, XLogP of 2.72, 4 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] 2-amino-3-chlorobenzoate is sourced from PubChem (CID 24531312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).