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

C19H21BrN2O3 — CID 78882950

IUPACN-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(NCc2cc(Br)c3c(c2)OCCCO3)ccc1C
InChIInChI=1S/C19H21BrN2O3/c1-12-4-5-15(10-17(12)22-13(2)23)21-11-14-8-16(20)19-18(9-14)24-6-3-7-25-19/h4-5,8-10,21H,3,6-7,11H2,1-2H3,(H,22,23)
InChIKeyXLNXLUKTPFIITH-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.49
Rot. Bonds4

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

N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide (PubChem CID 78882950) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide
PubChem CID78882950
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC NameN-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(NCc2cc(Br)c3c(c2)OCCCO3)ccc1C
InChIInChI=1S/C19H21BrN2O3/c1-12-4-5-15(10-17(12)22-13(2)23)21-11-14-8-16(20)19-18(9-14)24-6-3-7-25-19/h4-5,8-10,21H,3,6-7,11H2,1-2H3,(H,22,23)
InChIKeyXLNXLUKTPFIITH-UHFFFAOYSA-N
XLogP4.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
CID 43143929
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122126923
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline
CID 43326722
N-[3-[(3-bromo-4-methylphenyl)methylamino]-4-methylphenyl]acetamide
CID 115876077
N-[5-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylphenyl]acetamide
CID 110006528
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
N-[4-[(3-bromo-4-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 115876095
N-[5-[(2-bromophenyl)methylamino]-2-methylphenyl]acetamide
CID 43735923
N-[5-[(3-fluoro-4-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 63645883
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969

Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide?
The IUPAC name of N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide (CID 78882950) is N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide is CC(=O)Nc1cc(NCc2cc(Br)c3c(c2)OCCCO3)ccc1C.
What is the InChIKey of N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide?
The InChIKey is XLNXLUKTPFIITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-12-4-5-15(10-17(12)22-13(2)23)21-11-14-8-16(20)19-18(9-14)24-6-3-7-25-19/h4-5,8-10,21H,3,6-7,11H2,1-2H3,(H,22,23).
What are the key properties of N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide?
N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide has a molecular weight of 405.29 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide is sourced from PubChem (CID 78882950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).