6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C13H16ClNO4 — CID 29198594

IUPAC6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOCCNC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H16ClNO4/c1-17-6-3-15-13(16)9-7-10(14)12-11(8-9)18-4-2-5-19-12/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyMSYKVGUKQPUYGH-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.88
Rot. Bonds4

About 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 29198594) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID29198594
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOCCNC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H16ClNO4/c1-17-6-3-15-13(16)9-7-10(14)12-11(8-9)18-4-2-5-19-12/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyMSYKVGUKQPUYGH-UHFFFAOYSA-N
XLogP1.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55416510
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 32603914
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9062850
6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 26977321
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115703757
6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55407133
6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31738386
6-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55406860

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 29198594) is 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COCCNC(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is MSYKVGUKQPUYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-17-6-3-15-13(16)9-7-10(14)12-11(8-9)18-4-2-5-19-12/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 29198594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).