1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C16H24Cl3N3O3 — CID 171291034

IUPAC1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22ClN3O3.2ClH/c17-13-1-2-15(20(21)22)14(11-13)16(12-3-9-23-10-4-12)19-7-5-18-6-8-19;;/h1-2,11-12,16,18H,3-10H2;2*1H/t16-;;/m1../s1
InChIKeyWKFVINKUENMWNB-GGMCWBHBSA-N
MW412.75 g/mol
LogP3.46
Rot. Bonds4

About 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171291034) has the molecular formula C16H24Cl3N3O3 and a molecular weight of 412.75 g/mol. Its IUPAC name is 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171291034
Molecular FormulaC16H24Cl3N3O3
Molecular Weight412.75 g/mol
Exact Mass411.09
IUPAC Name1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22ClN3O3.2ClH/c17-13-1-2-15(20(21)22)14(11-13)16(12-3-9-23-10-4-12)19-7-5-18-6-8-19;;/h1-2,11-12,16,18H,3-10H2;2*1H/t16-;;/m1../s1
InChIKeyWKFVINKUENMWNB-GGMCWBHBSA-N
XLogP3.46
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.75
LogP ≤ 53.46
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-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278781
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254
1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
CID 171279567
1-[(S)-cyclopropyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171275931
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171299018

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171291034) is 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(Cl)cc1[C@@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is WKFVINKUENMWNB-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H22ClN3O3.2ClH/c17-13-1-2-15(20(21)22)14(11-13)16(12-3-9-23-10-4-12)19-7-5-18-6-8-19;;/h1-2,11-12,16,18H,3-10H2;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 412.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).