1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride

C15H23Cl2N3O3 — CID 171288633

IUPAC1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](C2CC2)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C15H21N3O3.2ClH/c1-21-14-5-4-12(10-13(14)18(19)20)15(11-2-3-11)17-8-6-16-7-9-17;;/h4-5,10-11,15-16H,2-3,6-9H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyADHUBCICXHHUHP-QCUBGVIVSA-N
MW364.27 g/mol
LogP2.80
Rot. Bonds5

About 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride

1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride (PubChem CID 171288633) has the molecular formula C15H23Cl2N3O3 and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
PubChem CID171288633
Molecular FormulaC15H23Cl2N3O3
Molecular Weight364.27 g/mol
Exact Mass363.11
IUPAC Name1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](C2CC2)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C15H21N3O3.2ClH/c1-21-14-5-4-12(10-13(14)18(19)20)15(11-2-3-11)17-8-6-16-7-9-17;;/h4-5,10-11,15-16H,2-3,6-9H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyADHUBCICXHHUHP-QCUBGVIVSA-N
XLogP2.80
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 52.80
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-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine
CID 171288642
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278781
1-[(S)-cyclohexyl-(3,4-dimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171273430
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
CID 171273897
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 171282438

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride (CID 171288633) is 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride is COc1ccc([C@@H](C2CC2)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride?
The InChIKey is ADHUBCICXHHUHP-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H21N3O3.2ClH/c1-21-14-5-4-12(10-13(14)18(19)20)15(11-2-3-11)17-8-6-16-7-9-17;;/h4-5,10-11,15-16H,2-3,6-9H2,1H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride?
1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride has a molecular weight of 364.27 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).