4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one

C19H21BrN2O2 — CID 118731574

IUPAC4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one
SMILESCN(CCCN1C(=O)COc2ccc(Br)cc21)Cc1ccccc1
InChIInChI=1S/C19H21BrN2O2/c1-21(13-15-6-3-2-4-7-15)10-5-11-22-17-12-16(20)8-9-18(17)24-14-19(22)23/h2-4,6-9,12H,5,10-11,13-14H2,1H3
InChIKeyLWXDMSDPBIWMBC-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.70
Rot. Bonds6

About 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one

4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one (PubChem CID 118731574) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one
PubChem CID118731574
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one
SMILESCN(CCCN1C(=O)COc2ccc(Br)cc21)Cc1ccccc1
InChIInChI=1S/C19H21BrN2O2/c1-21(13-15-6-3-2-4-7-15)10-5-11-22-17-12-16(20)8-9-18(17)24-14-19(22)23/h2-4,6-9,12H,5,10-11,13-14H2,1H3
InChIKeyLWXDMSDPBIWMBC-UHFFFAOYSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

AC-260584
CID 9928284
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(o-tolyloxy)ethanone
CID 724133
1-[(3-Methylphenoxy)acetyl]-1,2,3,4-tetrahydroquinoline
CID 668306
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582
4-[2-(4-Ethylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 16299176
1-(3-bromophenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)piperidine-4-carboxamide
CID 11704662
(2Z)-2-(2-bromobenzylidene)-2H-1,4-benzoxazin-3(4H)-one
CID 24761625
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-p-tolyloxy-ethanone
CID 668303
2-(4-bromophenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 979201
N-{4-[acetyl(methyl)amino]phenyl}-2-(4-bromo-2-methylphenoxy)acetamide
CID 1013859
2-(2-Bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 1370228

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one (CID 118731574) is 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one is CN(CCCN1C(=O)COc2ccc(Br)cc21)Cc1ccccc1.
What is the InChIKey of 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one?
The InChIKey is LWXDMSDPBIWMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-21(13-15-6-3-2-4-7-15)10-5-11-22-17-12-16(20)8-9-18(17)24-14-19(22)23/h2-4,6-9,12H,5,10-11,13-14H2,1H3.
What are the key properties of 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one?
4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one has a molecular weight of 389.29 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,4-benzoxazin-3-one is sourced from PubChem (CID 118731574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).