N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine

C19H23N3O5S — CID 67838106

IUPACN-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine
SMILESCN(CCOc1cccc2c1CCS(=O)(=O)N2)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5S/c1-21(11-9-15-5-7-16(8-6-15)22(23)24)12-13-27-19-4-2-3-18-17(19)10-14-28(25,26)20-18/h2-8,20H,9-14H2,1H3
InChIKeyYPPIGOIPIUDACR-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.45
Rot. Bonds8

About N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine

N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine (PubChem CID 67838106) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine
PubChem CID67838106
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine
SMILESCN(CCOc1cccc2c1CCS(=O)(=O)N2)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5S/c1-21(11-9-15-5-7-16(8-6-15)22(23)24)12-13-27-19-4-2-3-18-17(19)10-14-28(25,26)20-18/h2-8,20H,9-14H2,1H3
InChIKeyYPPIGOIPIUDACR-UHFFFAOYSA-N
XLogP2.45
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(2-naphthalen-1-yloxyethyl)-2-(4-nitrophenyl)ethanamine
CID 11002610
5-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 54559605
N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine
CID 18789933
N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide
CID 67838295
8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 54194740
2-methyl-3-[2-(4-nitrophenyl)ethoxy]phenol
CID 43520078
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate
CID 164811834
N-(2-naphthalen-1-yloxyethyl)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 11047092
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine (CID 67838106) is N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine is CN(CCOc1cccc2c1CCS(=O)(=O)N2)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine?
The InChIKey is YPPIGOIPIUDACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-21(11-9-15-5-7-16(8-6-15)22(23)24)12-13-27-19-4-2-3-18-17(19)10-14-28(25,26)20-18/h2-8,20H,9-14H2,1H3.
What are the key properties of N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine?
N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine has a molecular weight of 405.48 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 67838106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).