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

C19H19NO5 — CID 7695925

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H19NO5/c1-13-3-5-14(6-4-13)19(22)25-12-18(21)20-15-7-8-16-17(11-15)24-10-2-9-23-16/h3-8,11H,2,9-10,12H2,1H3,(H,20,21)
InChIKeyPQZXJHJWCUNWBJ-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.95
Rot. Bonds4

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

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate (PubChem CID 7695925) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
PubChem CID7695925
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H19NO5/c1-13-3-5-14(6-4-13)19(22)25-12-18(21)20-15-7-8-16-17(11-15)24-10-2-9-23-16/h3-8,11H,2,9-10,12H2,1H3,(H,20,21)
InChIKeyPQZXJHJWCUNWBJ-UHFFFAOYSA-N
XLogP2.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(3-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29481614
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312844
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8012995
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 31182948
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527357
[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192229
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537921
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromobenzoate
CID 7959084
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
CID 4139679
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 2503162

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate (CID 7695925) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is PQZXJHJWCUNWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-13-3-5-14(6-4-13)19(22)25-12-18(21)20-15-7-8-16-17(11-15)24-10-2-9-23-16/h3-8,11H,2,9-10,12H2,1H3,(H,20,21).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate has a molecular weight of 341.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 7695925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).