[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate

C17H15ClN2O5 — CID 17414414

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15ClN2O5/c18-12-3-1-2-11(16(12)19)17(22)23-8-15(21)20-7-10-4-5-13-14(6-10)25-9-24-13/h1-6H,7-9,19H2,(H,20,21)
InChIKeyNIQYBSARBPOBSN-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.12
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate (PubChem CID 17414414) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
PubChem CID17414414
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15ClN2O5/c18-12-3-1-2-11(16(12)19)17(22)23-8-15(21)20-7-10-4-5-13-14(6-10)25-9-24-13/h1-6H,7-9,19H2,(H,20,21)
InChIKeyNIQYBSARBPOBSN-UHFFFAOYSA-N
XLogP2.12
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.12
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-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855028
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 5017426
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335947
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837292
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate (CID 17414414) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate is Nc1c(Cl)cccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate?
The InChIKey is NIQYBSARBPOBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-12-3-1-2-11(16(12)19)17(22)23-8-15(21)20-7-10-4-5-13-14(6-10)25-9-24-13/h1-6H,7-9,19H2,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate has a molecular weight of 362.77 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate is sourced from PubChem (CID 17414414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).