1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine

C16H25N3O3 — CID 171288650

IUPAC1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
SMILESCOc1ccc([C@H](N2CCNCC2)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-16(2,3)15(18-9-7-17-8-10-18)12-5-6-14(22-4)13(11-12)19(20)21/h5-6,11,15,17H,7-10H2,1-4H3/t15-/m0/s1
InChIKeyPWPBOORVWXTYAV-HNNXBMFYSA-N
MW307.39 g/mol
LogP2.60
Rot. Bonds4

About 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine

1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine (PubChem CID 171288650) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
PubChem CID171288650
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
SMILESCOc1ccc([C@H](N2CCNCC2)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-16(2,3)15(18-9-7-17-8-10-18)12-5-6-14(22-4)13(11-12)19(20)21/h5-6,11,15,17H,7-10H2,1-4H3/t15-/m0/s1
InChIKeyPWPBOORVWXTYAV-HNNXBMFYSA-N
XLogP2.60
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171288633
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
5-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol
CID 171273410
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275028
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine
CID 171288642
1-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropyl]piperazine
CID 171164988

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine?
The IUPAC name of 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine (CID 171288650) is 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine is COc1ccc([C@H](N2CCNCC2)C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine?
The InChIKey is PWPBOORVWXTYAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)15(18-9-7-17-8-10-18)12-5-6-14(22-4)13(11-12)19(20)21/h5-6,11,15,17H,7-10H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine?
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine has a molecular weight of 307.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine is sourced from PubChem (CID 171288650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).