1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C16H25Cl2N3O3 — CID 171272637

IUPAC1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23N3O3.2ClH/c20-19(21)15-4-2-1-3-14(15)16(13-5-11-22-12-6-13)18-9-7-17-8-10-18;;/h1-4,13,16-17H,5-12H2;2*1H/t16-;;/m0../s1
InChIKeyCSBXVJAORLJDES-SQKCAUCHSA-N
MW378.30 g/mol
LogP2.81
Rot. Bonds4

About 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171272637) has the molecular formula C16H25Cl2N3O3 and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171272637
Molecular FormulaC16H25Cl2N3O3
Molecular Weight378.30 g/mol
Exact Mass377.13
IUPAC Name1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23N3O3.2ClH/c20-19(21)15-4-2-1-3-14(15)16(13-5-11-22-12-6-13)18-9-7-17-8-10-18;;/h1-4,13,16-17H,5-12H2;2*1H/t16-;;/m0../s1
InChIKeyCSBXVJAORLJDES-SQKCAUCHSA-N
XLogP2.81
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.81
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)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628
1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171291034
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(S)-naphthalen-1-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171281433
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278781
1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171272643
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171272637) is 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccccc1[C@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is CSBXVJAORLJDES-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H23N3O3.2ClH/c20-19(21)15-4-2-1-3-14(15)16(13-5-11-22-12-6-13)18-9-7-17-8-10-18;;/h1-4,13,16-17H,5-12H2;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 378.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171272637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).