1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine

C16H16Cl2N4O2 — CID 55987768

IUPAC1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cc(Cl)nc(Cl)c3)CC2)cc1
InChIInChI=1S/C16H16Cl2N4O2/c17-15-9-12(10-16(18)19-15)11-20-5-7-21(8-6-20)13-1-3-14(4-2-13)22(23)24/h1-4,9-10H,5-8,11H2
InChIKeyBPNOTKLFTVFSGT-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.62
Rot. Bonds4

About 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine

1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 55987768) has the molecular formula C16H16Cl2N4O2 and a molecular weight of 367.24 g/mol. Its IUPAC name is 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID55987768
Molecular FormulaC16H16Cl2N4O2
Molecular Weight367.24 g/mol
Exact Mass366.07
IUPAC Name1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cc(Cl)nc(Cl)c3)CC2)cc1
InChIInChI=1S/C16H16Cl2N4O2/c17-15-9-12(10-16(18)19-15)11-20-5-7-21(8-6-20)13-1-3-14(4-2-13)22(23)24/h1-4,9-10H,5-8,11H2
InChIKeyBPNOTKLFTVFSGT-UHFFFAOYSA-N
XLogP3.62
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 59446793
4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 134156687
N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide
CID 89218547
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
CID 167440252
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine (CID 55987768) is 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3cc(Cl)nc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is BPNOTKLFTVFSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2/c17-15-9-12(10-16(18)19-15)11-20-5-7-21(8-6-20)13-1-3-14(4-2-13)22(23)24/h1-4,9-10H,5-8,11H2.
What are the key properties of 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 367.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 55987768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).