1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine

C18H25N3O2 — CID 98134363

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C18H25N3O2/c22-21(23)17-4-2-1-3-16(17)13-19-7-9-20(10-8-19)18-12-14-5-6-15(18)11-14/h1-4,14-15,18H,5-13H2/t14-,15-,18-/m1/s1
InChIKeyHUYZTWXQPXNEDQ-IIDMSEBBSA-N
MW315.42 g/mol
LogP2.90
Rot. Bonds4

About 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine

1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine (PubChem CID 98134363) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
PubChem CID98134363
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C18H25N3O2/c22-21(23)17-4-2-1-3-16(17)13-19-7-9-20(10-8-19)18-12-14-5-6-15(18)11-14/h1-4,14-15,18H,5-13H2/t14-,15-,18-/m1/s1
InChIKeyHUYZTWXQPXNEDQ-IIDMSEBBSA-N
XLogP2.90
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.90
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-bicyclo[2.2.1]heptanyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2902564
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine
CID 98125128
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 90483737
1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
CID 66201551
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)acetamide
CID 976012
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine (CID 98134363) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccccc1CN1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine?
The InChIKey is HUYZTWXQPXNEDQ-IIDMSEBBSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-21(23)17-4-2-1-3-16(17)13-19-7-9-20(10-8-19)18-12-14-5-6-15(18)11-14/h1-4,14-15,18H,5-13H2/t14-,15-,18-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine has a molecular weight of 315.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 98134363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).