1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine

C17H24ClN3O2 — CID 171291272

IUPAC1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
SMILESO=[N+]([O-])c1ccc(Cl)c([C@@H](C2CCCCC2)N2CCNCC2)c1
InChIInChI=1S/C17H24ClN3O2/c18-16-7-6-14(21(22)23)12-15(16)17(13-4-2-1-3-5-13)20-10-8-19-9-11-20/h6-7,12-13,17,19H,1-5,8-11H2/t17-/m1/s1
InChIKeyNBTOZGHLPWDRHR-QGZVFWFLSA-N
MW337.85 g/mol
LogP3.77
Rot. Bonds4

About 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine

1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine (PubChem CID 171291272) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
PubChem CID171291272
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
SMILESO=[N+]([O-])c1ccc(Cl)c([C@@H](C2CCCCC2)N2CCNCC2)c1
InChIInChI=1S/C17H24ClN3O2/c18-16-7-6-14(21(22)23)12-15(16)17(13-4-2-1-3-5-13)20-10-8-19-9-11-20/h6-7,12-13,17,19H,1-5,8-11H2/t17-/m1/s1
InChIKeyNBTOZGHLPWDRHR-QGZVFWFLSA-N
XLogP3.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-[(S)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171278647
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
1-[(S)-(2-chloro-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164473
1-[(R)-cyclohexyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171288565
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284855
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
1-[(1R)-1-(2-chloro-5-nitrophenyl)-2-cyclopropylethyl]piperazine
CID 171291282
1-[(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171164593
1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171276894
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
CID 171278193

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine?
The IUPAC name of 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine (CID 171291272) is 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine.
What is the SMILES notation for 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine?
The canonical SMILES for 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine is O=[N+]([O-])c1ccc(Cl)c([C@@H](C2CCCCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine?
The InChIKey is NBTOZGHLPWDRHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c18-16-7-6-14(21(22)23)12-15(16)17(13-4-2-1-3-5-13)20-10-8-19-9-11-20/h6-7,12-13,17,19H,1-5,8-11H2/t17-/m1/s1.
What are the key properties of 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine?
1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine has a molecular weight of 337.85 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine is sourced from PubChem (CID 171291272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).