[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C19H18Cl2N2O5 — CID 16595160

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESNc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18Cl2N2O5/c20-12-8-13(18(22)14(21)9-12)19(25)28-10-17(24)23-4-3-11-1-2-15-16(7-11)27-6-5-26-15/h1-2,7-9H,3-6,10,22H2,(H,23,24)
InChIKeyOTDDCPXTVYDTLC-UHFFFAOYSA-N
MW425.27 g/mol
LogP2.86
Rot. Bonds6

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 16595160) has the molecular formula C19H18Cl2N2O5 and a molecular weight of 425.27 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID16595160
Molecular FormulaC19H18Cl2N2O5
Molecular Weight425.27 g/mol
Exact Mass424.06
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESNc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18Cl2N2O5/c20-12-8-13(18(22)14(21)9-12)19(25)28-10-17(24)23-4-3-11-1-2-15-16(7-11)27-6-5-26-15/h1-2,7-9H,3-6,10,22H2,(H,23,24)
InChIKeyOTDDCPXTVYDTLC-UHFFFAOYSA-N
XLogP2.86
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 16595939
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 16595475
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16595785
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-phenoxybenzoate
CID 16595936
2-(2,5-dichlorophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 24681127
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 16591862
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
CID 16601012
[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620389
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 16595160) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is OTDDCPXTVYDTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5/c20-12-8-13(18(22)14(21)9-12)19(25)28-10-17(24)23-4-3-11-1-2-15-16(7-11)27-6-5-26-15/h1-2,7-9H,3-6,10,22H2,(H,23,24).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 425.27 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 16595160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).