[2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate

C21H26BrN3O6 — CID 175364388

IUPAC[2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)OCCOc1cccc(Nc2cc(Br)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H26BrN3O6/c1-21(2,3)19(13-31-20(23)26)30-10-9-29-16-6-4-5-15(12-16)24-17-11-14(22)7-8-18(17)25(27)28/h4-8,11-12,19,24H,9-10,13H2,1-3H3,(H2,23,26)
InChIKeyZZSDJRBJMCPMBC-UHFFFAOYSA-N
MW496.36 g/mol
LogP5.01
Rot. Bonds10

About [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate

[2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate (PubChem CID 175364388) has the molecular formula C21H26BrN3O6 and a molecular weight of 496.36 g/mol. Its IUPAC name is [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate
PubChem CID175364388
Molecular FormulaC21H26BrN3O6
Molecular Weight496.36 g/mol
Exact Mass495.10
IUPAC Name[2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)OCCOc1cccc(Nc2cc(Br)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H26BrN3O6/c1-21(2,3)19(13-31-20(23)26)30-10-9-29-16-6-4-5-15(12-16)24-17-11-14(22)7-8-18(17)25(27)28/h4-8,11-12,19,24H,9-10,13H2,1-3H3,(H2,23,26)
InChIKeyZZSDJRBJMCPMBC-UHFFFAOYSA-N
XLogP5.01
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid
CID 154976744
N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide
CID 133286453
3-(4-bromo-2-nitroanilino)benzamide
CID 107810089
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
CID 133388869
3-(4-bromo-2-nitrophenoxy)-2-methyl-2-(methylamino)propanamide
CID 65429457
N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine
CID 103519572
methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate
CID 67365069
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 91647493
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate?
The IUPAC name of [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate (CID 175364388) is [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate is CC(C)(C)C(COC(N)=O)OCCOc1cccc(Nc2cc(Br)ccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate?
The InChIKey is ZZSDJRBJMCPMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O6/c1-21(2,3)19(13-31-20(23)26)30-10-9-29-16-6-4-5-15(12-16)24-17-11-14(22)7-8-18(17)25(27)28/h4-8,11-12,19,24H,9-10,13H2,1-3H3,(H2,23,26).
What are the key properties of [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate?
[2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate has a molecular weight of 496.36 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 175364388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).