[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone

C19H27N3O3 — CID 40954386

IUPAC[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C19H27N3O3/c1-14-11-15(2)13-21(12-14)19(23)16-7-9-20(10-8-16)17-5-3-4-6-18(17)22(24)25/h3-6,14-16H,7-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyQVAKQURDYNNUIF-HUUCEWRRSA-N
MW345.44 g/mol
LogP3.32
Rot. Bonds3

About [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone

[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone (PubChem CID 40954386) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
PubChem CID40954386
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C19H27N3O3/c1-14-11-15(2)13-21(12-14)19(23)16-7-9-20(10-8-16)17-5-3-4-6-18(17)22(24)25/h3-6,14-16H,7-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyQVAKQURDYNNUIF-HUUCEWRRSA-N
XLogP3.32
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
(3-hydroxypiperidin-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 110878633
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613256
[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 99785185
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 39964339
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-(4-iodophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 17494985
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279
ethane;1-(2-nitrophenyl)piperidine
CID 177332919

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The IUPAC name of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone (CID 40954386) is [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone is C[C@@H]1C[C@@H](C)CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The InChIKey is QVAKQURDYNNUIF-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-11-15(2)13-21(12-14)19(23)16-7-9-20(10-8-16)17-5-3-4-6-18(17)22(24)25/h3-6,14-16H,7-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone has a molecular weight of 345.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 40954386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).