2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide

C13H16ClNO4 — CID 86810322

IUPAC2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
SMILESCOc1cc2c(cc1CNC(=O)CCl)OCCCO2
InChIInChI=1S/C13H16ClNO4/c1-17-10-6-12-11(18-3-2-4-19-12)5-9(10)8-15-13(16)7-14/h5-6H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyLPIZIZWPEQWSHP-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.71
Rot. Bonds4

About 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide

2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide (PubChem CID 86810322) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
PubChem CID86810322
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
SMILESCOc1cc2c(cc1CNC(=O)CCl)OCCCO2
InChIInChI=1S/C13H16ClNO4/c1-17-10-6-12-11(18-3-2-4-19-12)5-9(10)8-15-13(16)7-14/h5-6H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyLPIZIZWPEQWSHP-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 53046869
2-chloro-N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 82128305
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 91776968
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 118782597
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 18121490
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
7-methoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812704
5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 50957533
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methoxyphenyl)acetamide
CID 17413257
2-(3,4-dihydro-2H-chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110771122
3-(2-methoxyphenyl)-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide
CID 110783484
2-chloro-N-[(4-methoxy-2-methylphenyl)methyl]acetamide
CID 166403863

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide (CID 86810322) is 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide is COc1cc2c(cc1CNC(=O)CCl)OCCCO2.
What is the InChIKey of 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
The InChIKey is LPIZIZWPEQWSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-17-10-6-12-11(18-3-2-4-19-12)5-9(10)8-15-13(16)7-14/h5-6H,2-4,7-8H2,1H3,(H,15,16).
What are the key properties of 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide has a molecular weight of 285.73 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide is sourced from PubChem (CID 86810322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).