2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide

C14H17NO4 — CID 82122112

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide
SMILESCCCNC(=O)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17NO4/c1-2-6-15-14(17)13(16)10-4-5-11-12(9-10)19-8-3-7-18-11/h4-5,9H,2-3,6-8H2,1H3,(H,15,17)
InChIKeyCOIIDKIKQMIRMY-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.56
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide (PubChem CID 82122112) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide
PubChem CID82122112
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide
SMILESCCCNC(=O)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17NO4/c1-2-6-15-14(17)13(16)10-4-5-11-12(9-10)19-8-3-7-18-11/h4-5,9H,2-3,6-8H2,1H3,(H,15,17)
InChIKeyCOIIDKIKQMIRMY-UHFFFAOYSA-N
XLogP1.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide
CID 82122108
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 7976626
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1,2-dione
CID 82131097
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
N-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 60682298
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
CID 82254837
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 112816440
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
2-(3,4-dimethoxyphenyl)-2-oxo-N-propylacetamide
CID 94269258

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide (CID 82122112) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide?
The InChIKey is COIIDKIKQMIRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-6-15-14(17)13(16)10-4-5-11-12(9-10)19-8-3-7-18-11/h4-5,9H,2-3,6-8H2,1H3,(H,15,17).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide has a molecular weight of 263.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide is sourced from PubChem (CID 82122112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).