[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone

C18H24BrN3O4 — CID 133310814

IUPAC[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)C2CCN(c3ccc([N+](=O)[O-])cc3Br)CC2)CC(C)O1
InChIInChI=1S/C18H24BrN3O4/c1-12-10-21(11-13(2)26-12)18(23)14-5-7-20(8-6-14)17-4-3-15(22(24)25)9-16(17)19/h3-4,9,12-14H,5-8,10-11H2,1-2H3
InChIKeyTZEJKFBZDGQBKS-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.21
Rot. Bonds3

About [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone

[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 133310814) has the molecular formula C18H24BrN3O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID133310814
Molecular FormulaC18H24BrN3O4
Molecular Weight426.31 g/mol
Exact Mass425.10
IUPAC Name[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)C2CCN(c3ccc([N+](=O)[O-])cc3Br)CC2)CC(C)O1
InChIInChI=1S/C18H24BrN3O4/c1-12-10-21(11-13(2)26-12)18(23)14-5-7-20(8-6-14)17-4-3-15(22(24)25)9-16(17)19/h3-4,9,12-14H,5-8,10-11H2,1-2H3
InChIKeyTZEJKFBZDGQBKS-UHFFFAOYSA-N
XLogP3.21
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942607
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942605
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
(2,6-dimethylmorpholin-4-yl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133373817
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide
CID 30206190
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 94817550
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 133310814) is [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)C2CCN(c3ccc([N+](=O)[O-])cc3Br)CC2)CC(C)O1.
What is the InChIKey of [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is TZEJKFBZDGQBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O4/c1-12-10-21(11-13(2)26-12)18(23)14-5-7-20(8-6-14)17-4-3-15(22(24)25)9-16(17)19/h3-4,9,12-14H,5-8,10-11H2,1-2H3.
What are the key properties of [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 426.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 133310814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).