[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate

C19H20N2O5 — CID 7372998

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20N2O5/c1-20-15-6-3-2-5-14(15)19(23)26-12-18(22)21-13-7-8-16-17(11-13)25-10-4-9-24-16/h2-3,5-8,11,20H,4,9-10,12H2,1H3,(H,21,22)
InChIKeyRKVFQKOZKVJHMI-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.69
Rot. Bonds5

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 7372998) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID7372998
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20N2O5/c1-20-15-6-3-2-5-14(15)19(23)26-12-18(22)21-13-7-8-16-17(11-13)25-10-4-9-24-16/h2-3,5-8,11,20H,4,9-10,12H2,1H3,(H,21,22)
InChIKeyRKVFQKOZKVJHMI-UHFFFAOYSA-N
XLogP2.69
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 31187385
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 16505050
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 16521713
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613689
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838129
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 2415194
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-aminopyridine-3-carboxylate
CID 8893764
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133179
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953752

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate (CID 7372998) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is RKVFQKOZKVJHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-20-15-6-3-2-5-14(15)19(23)26-12-18(22)21-13-7-8-16-17(11-13)25-10-4-9-24-16/h2-3,5-8,11,20H,4,9-10,12H2,1H3,(H,21,22).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 356.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 7372998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).