N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide

C14H19BrN2O3 — CID 43326850

IUPACN-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H19BrN2O3/c1-10(18)17-4-3-16-9-11-7-12(15)14-13(8-11)19-5-2-6-20-14/h7-8,16H,2-6,9H2,1H3,(H,17,18)
InChIKeyMUVVZCAOSKSEBN-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.84
Rot. Bonds5

About N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide

N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide (PubChem CID 43326850) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
PubChem CID43326850
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC NameN-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H19BrN2O3/c1-10(18)17-4-3-16-9-11-7-12(15)14-13(8-11)19-5-2-6-20-14/h7-8,16H,2-6,9H2,1H3,(H,17,18)
InChIKeyMUVVZCAOSKSEBN-UHFFFAOYSA-N
XLogP1.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122126923
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
N-[2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]methanesulfonamide
CID 43326779
N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide
CID 78882950
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106334880
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
CID 43371385

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide (CID 43326850) is N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide?
The InChIKey is MUVVZCAOSKSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(18)17-4-3-16-9-11-7-12(15)14-13(8-11)19-5-2-6-20-14/h7-8,16H,2-6,9H2,1H3,(H,17,18).
What are the key properties of N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide?
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide has a molecular weight of 343.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide is sourced from PubChem (CID 43326850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).