[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone

C18H25BrN4O4 — CID 175632347

IUPAC[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone
SMILESCN1CC(Nc2c(C(=O)N3CCOCC3)cc(Br)cc2[N+](=O)[O-])C(C)(C)C1
InChIInChI=1S/C18H25BrN4O4/c1-18(2)11-21(3)10-15(18)20-16-13(8-12(19)9-14(16)23(25)26)17(24)22-4-6-27-7-5-22/h8-9,15,20H,4-7,10-11H2,1-3H3
InChIKeyPZEXPTBJQOBOGL-UHFFFAOYSA-N
MW441.33 g/mol
LogP2.58
Rot. Bonds4

About [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone

[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 175632347) has the molecular formula C18H25BrN4O4 and a molecular weight of 441.33 g/mol. Its IUPAC name is [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone
PubChem CID175632347
Molecular FormulaC18H25BrN4O4
Molecular Weight441.33 g/mol
Exact Mass440.11
IUPAC Name[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone
SMILESCN1CC(Nc2c(C(=O)N3CCOCC3)cc(Br)cc2[N+](=O)[O-])C(C)(C)C1
InChIInChI=1S/C18H25BrN4O4/c1-18(2)11-21(3)10-15(18)20-16-13(8-12(19)9-14(16)23(25)26)17(24)22-4-6-27-7-5-22/h8-9,15,20H,4-7,10-11H2,1-3H3
InChIKeyPZEXPTBJQOBOGL-UHFFFAOYSA-N
XLogP2.58
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 52.58
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

[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175632521
[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175680765
[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621597
[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175680720
tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
CID 176621299
[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 176621327
[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680633
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
CID 176621426
[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621350
[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680804
[5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 175680639

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone (CID 175632347) is [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone is CN1CC(Nc2c(C(=O)N3CCOCC3)cc(Br)cc2[N+](=O)[O-])C(C)(C)C1.
What is the InChIKey of [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is PZEXPTBJQOBOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O4/c1-18(2)11-21(3)10-15(18)20-16-13(8-12(19)9-14(16)23(25)26)17(24)22-4-6-27-7-5-22/h8-9,15,20H,4-7,10-11H2,1-3H3.
What are the key properties of [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone?
[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 441.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 175632347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).