1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride

C16H25Cl2N3O2 — CID 171272631

IUPAC1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H23N3O2.2ClH/c20-19(21)15-8-4-3-7-14(15)16(13-5-1-2-6-13)18-11-9-17-10-12-18;;/h3-4,7-8,13,16-17H,1-2,5-6,9-12H2;2*1H/t16-;;/m0../s1
InChIKeyALJMYGRYEBFPMH-SQKCAUCHSA-N
MW362.30 g/mol
LogP3.57
Rot. Bonds4

About 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride

1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride (PubChem CID 171272631) has the molecular formula C16H25Cl2N3O2 and a molecular weight of 362.30 g/mol. Its IUPAC name is 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
PubChem CID171272631
Molecular FormulaC16H25Cl2N3O2
Molecular Weight362.30 g/mol
Exact Mass361.13
IUPAC Name1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H23N3O2.2ClH/c20-19(21)15-8-4-3-7-14(15)16(13-5-1-2-6-13)18-11-9-17-10-12-18;;/h3-4,7-8,13,16-17H,1-2,5-6,9-12H2;2*1H/t16-;;/m0../s1
InChIKeyALJMYGRYEBFPMH-SQKCAUCHSA-N
XLogP3.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.57
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)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
CID 171278193
1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171272643
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
1-[(1R)-1-(2-nitrophenyl)ethyl]piperazine
CID 93464471
1-[(S)-cyclopentyl-(2-methylphenyl)methyl]piperazine
CID 171280314

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride (CID 171272631) is 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccccc1[C@H](C1CCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride?
The InChIKey is ALJMYGRYEBFPMH-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H23N3O2.2ClH/c20-19(21)15-8-4-3-7-14(15)16(13-5-1-2-6-13)18-11-9-17-10-12-18;;/h3-4,7-8,13,16-17H,1-2,5-6,9-12H2;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride?
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride has a molecular weight of 362.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171272631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).